(E)-N-[3-[5-cyano-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-phenylthieno[2,3-b]pyridin-3-yl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-4-(dimethylamino)-N-[3-[4-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]-5-phenylthieno[2,3-d]pyrimidin-6-yl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[3-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-phenylthieno[2,3-d]pyrimidin-6-yl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[3-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-6-phenylthieno[2,3-d]pyrimidin-5-yl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[3-[4-[[(1S)-2-methoxy-1-phenylethyl]amino]-5-phenylthieno[2,3-d]pyrimidin-6-yl]phenyl]but-2-enamide

C170H162FN25O10S5 — CID 158500986

About (E)-N-[3-[5-cyano-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-phenylthieno[2,3-b]pyridin-3-yl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-4-(dimethylamino)-N-[3-[4-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]-5-phenylthieno[2,3-d]pyrimidin-6-yl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[3-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-phenylthieno[2,3-d]pyrimidin-6-yl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[3-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-6-phenylthieno[2,3-d]pyrimidin-5-yl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[3-[4-[[(1S)-2-methoxy-1-phenylethyl]amino]-5-phenylthieno[2,3-d]pyrimidin-6-yl]phenyl]but-2-enamide

(E)-N-[3-[5-cyano-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-phenylthieno[2,3-b]pyridin-3-yl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-4-(dimethylamino)-N-[3-[4-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]-5-phenylthieno[2,3-d]pyrimidin-6-yl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[3-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-phenylthieno[2,3-d]pyrimidin-6-yl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[3-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-6-phenylthieno[2,3-d]pyrimidin-5-yl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[3-[4-[[(1S)-2-methoxy-1-phenylethyl]amino]-5-phenylthieno[2,3-d]pyrimidin-6-yl]phenyl]but-2-enamide (PubChem CID 158500986) has the molecular formula C170H162FN25O10S5 and a molecular weight of 2894.66 g/mol. Its IUPAC name is (E)-N-[3-[5-cyano-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-phenylthieno[2,3-b]pyridin-3-yl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-4-(dimethylamino)-N-[3-[4-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]-5-phenylthieno[2,3-d]pyrimidin-6-yl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[3-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-phenylthieno[2,3-d]pyrimidin-6-yl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[3-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-6-phenylthieno[2,3-d]pyrimidin-5-yl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[3-[4-[[(1S)-2-methoxy-1-phenylethyl]amino]-5-phenylthieno[2,3-d]pyrimidin-6-yl]phenyl]but-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[3-[5-cyano-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-phenylthieno[2,3-b]pyridin-3-yl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-4-(dimethylamino)-N-[3-[4-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]-5-phenylthieno[2,3-d]pyrimidin-6-yl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[3-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-phenylthieno[2,3-d]pyrimidin-6-yl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[3-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-6-phenylthieno[2,3-d]pyrimidin-5-yl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[3-[4-[[(1S)-2-methoxy-1-phenylethyl]amino]-5-phenylthieno[2,3-d]pyrimidin-6-yl]phenyl]but-2-enamide
• PubChem CID: 158500986
• Molecular Formula: C170H162FN25O10S5
• Molecular Weight: 2894.66 g/mol
• Exact Mass: 2892.15
• IUPAC Name: (E)-N-[3-[5-cyano-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-phenylthieno[2,3-b]pyridin-3-yl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-4-(dimethylamino)-N-[3-[4-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]-5-phenylthieno[2,3-d]pyrimidin-6-yl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[3-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-phenylthieno[2,3-d]pyrimidin-6-yl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[3-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-6-phenylthieno[2,3-d]pyrimidin-5-yl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[3-[4-[[(1S)-2-methoxy-1-phenylethyl]amino]-5-phenylthieno[2,3-d]pyrimidin-6-yl]phenyl]but-2-enamide
• SMILES: CN(C)C/C=C/C(=O)Nc1cccc(-c2c(-c3ccccc3)sc3ncc(C#N)c(N[C@H](CO)c4ccccc4)c23)c1.CN(C)C/C=C/C(=O)Nc1cccc(-c2c(-c3ccccc3)sc3ncnc(N[C@H](CO)c4ccccc4)c23)c1.CN(C)C/C=C/C(=O)Nc1cccc(-c2sc3ncnc(N[C@H](CO)c4ccccc4)c3c2-c2ccccc2)c1.CN(C)C/C=C/C(=O)Nc1cccc(-c2sc3ncnc(N[C@H](COCc4cccc(F)c4)c4ccccc4)c3c2-c2ccccc2)c1.COC[C@@H](Nc1ncnc2sc(-c3cccc(NC(=O)/C=C/CN(C)C)c3)c(-c3ccccc3)c12)c1ccccc1
• InChI: InChI=1S/C39H36FN5O2S.C34H31N5O2S.C33H33N5O2S.2C32H31N5O2S/c1-45(2)21-11-20-34(46)43-32-19-10-17-30(23-32)37-35(29-15-7-4-8-16-29)36-38(41-26-42-39(36)48-37)44-33(28-13-5-3-6-14-28)25-47-24-27-12-9-18-31(40)22-27;1-39(2)18-10-17-29(41)37-27-16-9-15-25(19-27)30-31-32(38-28(22-40)23-11-5-3-6-12-23)26(20-35)21-36-34(31)42-33(30)24-13-7-4-8-14-24;1-38(2)19-11-18-28(39)36-26-17-10-16-25(20-26)31-29(24-14-8-5-9-15-24)30-32(34-22-35-33(30)41-31)37-27(21-40-3)23-12-6-4-7-13-23;1-37(2)18-10-17-27(39)35-25-16-9-15-24(19-25)28-29-31(36-26(20-38)22-11-5-3-6-12-22)33-21-34-32(29)40-30(28)23-13-7-4-8-14-23;1-37(2)18-10-17-27(39)35-25-16-9-15-24(19-25)30-28(23-13-7-4-8-14-23)29-31(33-21-34-32(29)40-30)36-26(20-38)22-11-5-3-6-12-22/h3-20,22-23,26,33H,21,24-25H2,1-2H3,(H,43,46)(H,41,42,44);3-17,19,21,28,40H,18,22H2,1-2H3,(H,36,38)(H,37,41);4-18,20,22,27H,19,21H2,1-3H3,(H,36,39)(H,34,35,37);2*3-17,19,21,26,38H,18,20H2,1-2H3,(H,35,39)(H,33,34,36)/b20-11+;17-10+;18-11+;2*17-10+/t33-;28-;27-;2*26-/m11111/s1
• InChIKey: HJWSZLGBOBFZRT-XXSQHJLTSA-N
• XLogP: 34.63
• TPSA: 440.80 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 35
• Rotatable Bonds: 54
• Heavy Atoms: 211
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2894.66
LogP ≤ 5	34.63
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-[5-cyano-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-phenylthieno[2,3-b]pyridin-3-yl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-4-(dimethylamino)-N-[3-[4-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]-5-phenylthieno[2,3-d]pyrimidin-6-yl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[3-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-phenylthieno[2,3-d]pyrimidin-6-yl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[3-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-6-phenylthieno[2,3-d]pyrimidin-5-yl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[3-[4-[[(1S)-2-methoxy-1-phenylethyl]amino]-5-phenylthieno[2,3-d]pyrimidin-6-yl]phenyl]but-2-enamide?

The IUPAC name of (E)-N-[3-[5-cyano-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-phenylthieno[2,3-b]pyridin-3-yl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-4-(dimethylamino)-N-[3-[4-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]-5-phenylthieno[2,3-d]pyrimidin-6-yl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[3-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-phenylthieno[2,3-d]pyrimidin-6-yl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[3-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-6-phenylthieno[2,3-d]pyrimidin-5-yl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[3-[4-[[(1S)-2-methoxy-1-phenylethyl]amino]-5-phenylthieno[2,3-d]pyrimidin-6-yl]phenyl]but-2-enamide (CID 158500986) is (E)-N-[3-[5-cyano-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-phenylthieno[2,3-b]pyridin-3-yl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-4-(dimethylamino)-N-[3-[4-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]-5-phenylthieno[2,3-d]pyrimidin-6-yl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[3-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-phenylthieno[2,3-d]pyrimidin-6-yl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[3-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-6-phenylthieno[2,3-d]pyrimidin-5-yl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[3-[4-[[(1S)-2-methoxy-1-phenylethyl]amino]-5-phenylthieno[2,3-d]pyrimidin-6-yl]phenyl]but-2-enamide.

What is the SMILES notation for (E)-N-[3-[5-cyano-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-phenylthieno[2,3-b]pyridin-3-yl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-4-(dimethylamino)-N-[3-[4-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]-5-phenylthieno[2,3-d]pyrimidin-6-yl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[3-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-phenylthieno[2,3-d]pyrimidin-6-yl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[3-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-6-phenylthieno[2,3-d]pyrimidin-5-yl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[3-[4-[[(1S)-2-methoxy-1-phenylethyl]amino]-5-phenylthieno[2,3-d]pyrimidin-6-yl]phenyl]but-2-enamide?

The canonical SMILES for (E)-N-[3-[5-cyano-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-phenylthieno[2,3-b]pyridin-3-yl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-4-(dimethylamino)-N-[3-[4-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]-5-phenylthieno[2,3-d]pyrimidin-6-yl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[3-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-phenylthieno[2,3-d]pyrimidin-6-yl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[3-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-6-phenylthieno[2,3-d]pyrimidin-5-yl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[3-[4-[[(1S)-2-methoxy-1-phenylethyl]amino]-5-phenylthieno[2,3-d]pyrimidin-6-yl]phenyl]but-2-enamide is CN(C)C/C=C/C(=O)Nc1cccc(-c2c(-c3ccccc3)sc3ncc(C#N)c(N[C@H](CO)c4ccccc4)c23)c1.CN(C)C/C=C/C(=O)Nc1cccc(-c2c(-c3ccccc3)sc3ncnc(N[C@H](CO)c4ccccc4)c23)c1.CN(C)C/C=C/C(=O)Nc1cccc(-c2sc3ncnc(N[C@H](CO)c4ccccc4)c3c2-c2ccccc2)c1.CN(C)C/C=C/C(=O)Nc1cccc(-c2sc3ncnc(N[C@H](COCc4cccc(F)c4)c4ccccc4)c3c2-c2ccccc2)c1.COC[C@@H](Nc1ncnc2sc(-c3cccc(NC(=O)/C=C/CN(C)C)c3)c(-c3ccccc3)c12)c1ccccc1.

What is the InChIKey of (E)-N-[3-[5-cyano-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-phenylthieno[2,3-b]pyridin-3-yl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-4-(dimethylamino)-N-[3-[4-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]-5-phenylthieno[2,3-d]pyrimidin-6-yl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[3-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-phenylthieno[2,3-d]pyrimidin-6-yl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[3-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-6-phenylthieno[2,3-d]pyrimidin-5-yl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[3-[4-[[(1S)-2-methoxy-1-phenylethyl]amino]-5-phenylthieno[2,3-d]pyrimidin-6-yl]phenyl]but-2-enamide?

The InChIKey is HJWSZLGBOBFZRT-XXSQHJLTSA-N. The full InChI is InChI=1S/C39H36FN5O2S.C34H31N5O2S.C33H33N5O2S.2C32H31N5O2S/c1-45(2)21-11-20-34(46)43-32-19-10-17-30(23-32)37-35(29-15-7-4-8-16-29)36-38(41-26-42-39(36)48-37)44-33(28-13-5-3-6-14-28)25-47-24-27-12-9-18-31(40)22-27;1-39(2)18-10-17-29(41)37-27-16-9-15-25(19-27)30-31-32(38-28(22-40)23-11-5-3-6-12-23)26(20-35)21-36-34(31)42-33(30)24-13-7-4-8-14-24;1-38(2)19-11-18-28(39)36-26-17-10-16-25(20-26)31-29(24-14-8-5-9-15-24)30-32(34-22-35-33(30)41-31)37-27(21-40-3)23-12-6-4-7-13-23;1-37(2)18-10-17-27(39)35-25-16-9-15-24(19-25)28-29-31(36-26(20-38)22-11-5-3-6-12-22)33-21-34-32(29)40-30(28)23-13-7-4-8-14-23;1-37(2)18-10-17-27(39)35-25-16-9-15-24(19-25)30-28(23-13-7-4-8-14-23)29-31(33-21-34-32(29)40-30)36-26(20-38)22-11-5-3-6-12-22/h3-20,22-23,26,33H,21,24-25H2,1-2H3,(H,43,46)(H,41,42,44);3-17,19,21,28,40H,18,22H2,1-2H3,(H,36,38)(H,37,41);4-18,20,22,27H,19,21H2,1-3H3,(H,36,39)(H,34,35,37);2*3-17,19,21,26,38H,18,20H2,1-2H3,(H,35,39)(H,33,34,36)/b20-11+;17-10+;18-11+;2*17-10+/t33-;28-;27-;2*26-/m11111/s1.

What are the key properties of (E)-N-[3-[5-cyano-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-phenylthieno[2,3-b]pyridin-3-yl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-4-(dimethylamino)-N-[3-[4-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]-5-phenylthieno[2,3-d]pyrimidin-6-yl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[3-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-phenylthieno[2,3-d]pyrimidin-6-yl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[3-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-6-phenylthieno[2,3-d]pyrimidin-5-yl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[3-[4-[[(1S)-2-methoxy-1-phenylethyl]amino]-5-phenylthieno[2,3-d]pyrimidin-6-yl]phenyl]but-2-enamide?

(E)-N-[3-[5-cyano-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-phenylthieno[2,3-b]pyridin-3-yl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-4-(dimethylamino)-N-[3-[4-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]-5-phenylthieno[2,3-d]pyrimidin-6-yl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[3-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-phenylthieno[2,3-d]pyrimidin-6-yl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[3-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-6-phenylthieno[2,3-d]pyrimidin-5-yl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[3-[4-[[(1S)-2-methoxy-1-phenylethyl]amino]-5-phenylthieno[2,3-d]pyrimidin-6-yl]phenyl]but-2-enamide has a molecular weight of 2894.66 g/mol, XLogP of 34.63, 54 rotatable bonds, 13 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[3-[5-cyano-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-phenylthieno[2,3-b]pyridin-3-yl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-4-(dimethylamino)-N-[3-[4-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]-5-phenylthieno[2,3-d]pyrimidin-6-yl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[3-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-phenylthieno[2,3-d]pyrimidin-6-yl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[3-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-6-phenylthieno[2,3-d]pyrimidin-5-yl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[3-[4-[[(1S)-2-methoxy-1-phenylethyl]amino]-5-phenylthieno[2,3-d]pyrimidin-6-yl]phenyl]but-2-enamide is sourced from PubChem (CID 158500986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).