N-[4-[[4-[(Z)-3H-1-benzothiophen-2-ylidene(cyano)methyl]pyrimidin-2-yl]methyl]phenyl]-3-[[(E)-pent-2-enoyl]amino]benzamide;4-methyl-3-[[(E)-pent-2-enoyl]amino]-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]benzamide;3-[[(E)-pent-2-enoyl]amino]-N-[4-[[4-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyrimidin-2-yl]methyl]phenyl]benzamide

C98H84N16O6S — CID 158399938

About N-[4-[[4-[(Z)-3H-1-benzothiophen-2-ylidene(cyano)methyl]pyrimidin-2-yl]methyl]phenyl]-3-[[(E)-pent-2-enoyl]amino]benzamide;4-methyl-3-[[(E)-pent-2-enoyl]amino]-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]benzamide;3-[[(E)-pent-2-enoyl]amino]-N-[4-[[4-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyrimidin-2-yl]methyl]phenyl]benzamide

N-[4-[[4-[(Z)-3H-1-benzothiophen-2-ylidene(cyano)methyl]pyrimidin-2-yl]methyl]phenyl]-3-[[(E)-pent-2-enoyl]amino]benzamide;4-methyl-3-[[(E)-pent-2-enoyl]amino]-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]benzamide;3-[[(E)-pent-2-enoyl]amino]-N-[4-[[4-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyrimidin-2-yl]methyl]phenyl]benzamide (PubChem CID 158399938) has the molecular formula C98H84N16O6S and a molecular weight of 1613.92 g/mol. Its IUPAC name is N-[4-[[4-[(Z)-3H-1-benzothiophen-2-ylidene(cyano)methyl]pyrimidin-2-yl]methyl]phenyl]-3-[[(E)-pent-2-enoyl]amino]benzamide;4-methyl-3-[[(E)-pent-2-enoyl]amino]-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]benzamide;3-[[(E)-pent-2-enoyl]amino]-N-[4-[[4-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyrimidin-2-yl]methyl]phenyl]benzamide.

Molecular Properties

• Compound Name: N-[4-[[4-[(Z)-3H-1-benzothiophen-2-ylidene(cyano)methyl]pyrimidin-2-yl]methyl]phenyl]-3-[[(E)-pent-2-enoyl]amino]benzamide;4-methyl-3-[[(E)-pent-2-enoyl]amino]-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]benzamide;3-[[(E)-pent-2-enoyl]amino]-N-[4-[[4-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyrimidin-2-yl]methyl]phenyl]benzamide
• PubChem CID: 158399938
• Molecular Formula: C98H84N16O6S
• Molecular Weight: 1613.92 g/mol
• Exact Mass: 1612.65
• IUPAC Name: N-[4-[[4-[(Z)-3H-1-benzothiophen-2-ylidene(cyano)methyl]pyrimidin-2-yl]methyl]phenyl]-3-[[(E)-pent-2-enoyl]amino]benzamide;4-methyl-3-[[(E)-pent-2-enoyl]amino]-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]benzamide;3-[[(E)-pent-2-enoyl]amino]-N-[4-[[4-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyrimidin-2-yl]methyl]phenyl]benzamide
• SMILES: CC/C=C/C(=O)Nc1cc(C(=O)Nc2ccc(Cc3nccc(-c4cccnc4)n3)cc2)ccc1C.CC/C=C/C(=O)Nc1cccc(C(=O)Nc2ccc(Cc3nccc(-c4c(-c5ccccc5)nn5ccccc45)n3)cc2)c1.CC/C=C/C(=O)Nc1cccc(C(=O)Nc2ccc(Cc3nccc(/C(C#N)=C4\Cc5ccccc5S4)n3)cc2)c1
• InChI: InChI=1S/C36H30N6O2.C33H27N5O2S.C29H27N5O2/c1-2-3-15-33(43)38-29-13-9-12-27(24-29)36(44)39-28-18-16-25(17-19-28)23-32-37-21-20-30(40-32)34-31-14-7-8-22-42(31)41-35(34)26-10-5-4-6-11-26;1-2-3-11-32(39)36-26-9-6-8-24(19-26)33(40)37-25-14-12-22(13-15-25)18-31-35-17-16-28(38-31)27(21-34)30-20-23-7-4-5-10-29(23)41-30;1-3-4-7-28(35)34-26-18-22(11-8-20(26)2)29(36)32-24-12-9-21(10-13-24)17-27-31-16-14-25(33-27)23-6-5-15-30-19-23/h3-22,24H,2,23H2,1H3,(H,38,43)(H,39,44);3-17,19H,2,18,20H2,1H3,(H,36,39)(H,37,40);4-16,18-19H,3,17H2,1-2H3,(H,32,36)(H,34,35)/b15-3+;11-3+,30-27+;7-4+
• InChIKey: GXZCCNVMJPFFGO-WEKAKVSISA-N
• XLogP: 19.61
• TPSA: 305.92 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 25
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1613.92
LogP ≤ 5	19.61
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-[(Z)-3H-1-benzothiophen-2-ylidene(cyano)methyl]pyrimidin-2-yl]methyl]phenyl]-3-[[(E)-pent-2-enoyl]amino]benzamide;4-methyl-3-[[(E)-pent-2-enoyl]amino]-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]benzamide;3-[[(E)-pent-2-enoyl]amino]-N-[4-[[4-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyrimidin-2-yl]methyl]phenyl]benzamide?

The IUPAC name of N-[4-[[4-[(Z)-3H-1-benzothiophen-2-ylidene(cyano)methyl]pyrimidin-2-yl]methyl]phenyl]-3-[[(E)-pent-2-enoyl]amino]benzamide;4-methyl-3-[[(E)-pent-2-enoyl]amino]-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]benzamide;3-[[(E)-pent-2-enoyl]amino]-N-[4-[[4-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyrimidin-2-yl]methyl]phenyl]benzamide (CID 158399938) is N-[4-[[4-[(Z)-3H-1-benzothiophen-2-ylidene(cyano)methyl]pyrimidin-2-yl]methyl]phenyl]-3-[[(E)-pent-2-enoyl]amino]benzamide;4-methyl-3-[[(E)-pent-2-enoyl]amino]-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]benzamide;3-[[(E)-pent-2-enoyl]amino]-N-[4-[[4-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyrimidin-2-yl]methyl]phenyl]benzamide.

What is the SMILES notation for N-[4-[[4-[(Z)-3H-1-benzothiophen-2-ylidene(cyano)methyl]pyrimidin-2-yl]methyl]phenyl]-3-[[(E)-pent-2-enoyl]amino]benzamide;4-methyl-3-[[(E)-pent-2-enoyl]amino]-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]benzamide;3-[[(E)-pent-2-enoyl]amino]-N-[4-[[4-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyrimidin-2-yl]methyl]phenyl]benzamide?

The canonical SMILES for N-[4-[[4-[(Z)-3H-1-benzothiophen-2-ylidene(cyano)methyl]pyrimidin-2-yl]methyl]phenyl]-3-[[(E)-pent-2-enoyl]amino]benzamide;4-methyl-3-[[(E)-pent-2-enoyl]amino]-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]benzamide;3-[[(E)-pent-2-enoyl]amino]-N-[4-[[4-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyrimidin-2-yl]methyl]phenyl]benzamide is CC/C=C/C(=O)Nc1cc(C(=O)Nc2ccc(Cc3nccc(-c4cccnc4)n3)cc2)ccc1C.CC/C=C/C(=O)Nc1cccc(C(=O)Nc2ccc(Cc3nccc(-c4c(-c5ccccc5)nn5ccccc45)n3)cc2)c1.CC/C=C/C(=O)Nc1cccc(C(=O)Nc2ccc(Cc3nccc(/C(C#N)=C4\Cc5ccccc5S4)n3)cc2)c1.

What is the InChIKey of N-[4-[[4-[(Z)-3H-1-benzothiophen-2-ylidene(cyano)methyl]pyrimidin-2-yl]methyl]phenyl]-3-[[(E)-pent-2-enoyl]amino]benzamide;4-methyl-3-[[(E)-pent-2-enoyl]amino]-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]benzamide;3-[[(E)-pent-2-enoyl]amino]-N-[4-[[4-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyrimidin-2-yl]methyl]phenyl]benzamide?

The InChIKey is GXZCCNVMJPFFGO-WEKAKVSISA-N. The full InChI is InChI=1S/C36H30N6O2.C33H27N5O2S.C29H27N5O2/c1-2-3-15-33(43)38-29-13-9-12-27(24-29)36(44)39-28-18-16-25(17-19-28)23-32-37-21-20-30(40-32)34-31-14-7-8-22-42(31)41-35(34)26-10-5-4-6-11-26;1-2-3-11-32(39)36-26-9-6-8-24(19-26)33(40)37-25-14-12-22(13-15-25)18-31-35-17-16-28(38-31)27(21-34)30-20-23-7-4-5-10-29(23)41-30;1-3-4-7-28(35)34-26-18-22(11-8-20(26)2)29(36)32-24-12-9-21(10-13-24)17-27-31-16-14-25(33-27)23-6-5-15-30-19-23/h3-22,24H,2,23H2,1H3,(H,38,43)(H,39,44);3-17,19H,2,18,20H2,1H3,(H,36,39)(H,37,40);4-16,18-19H,3,17H2,1-2H3,(H,32,36)(H,34,35)/b15-3+;11-3+,30-27+;7-4+.

What are the key properties of N-[4-[[4-[(Z)-3H-1-benzothiophen-2-ylidene(cyano)methyl]pyrimidin-2-yl]methyl]phenyl]-3-[[(E)-pent-2-enoyl]amino]benzamide;4-methyl-3-[[(E)-pent-2-enoyl]amino]-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]benzamide;3-[[(E)-pent-2-enoyl]amino]-N-[4-[[4-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyrimidin-2-yl]methyl]phenyl]benzamide?

N-[4-[[4-[(Z)-3H-1-benzothiophen-2-ylidene(cyano)methyl]pyrimidin-2-yl]methyl]phenyl]-3-[[(E)-pent-2-enoyl]amino]benzamide;4-methyl-3-[[(E)-pent-2-enoyl]amino]-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]benzamide;3-[[(E)-pent-2-enoyl]amino]-N-[4-[[4-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyrimidin-2-yl]methyl]phenyl]benzamide has a molecular weight of 1613.92 g/mol, XLogP of 19.61, 25 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[4-[(Z)-3H-1-benzothiophen-2-ylidene(cyano)methyl]pyrimidin-2-yl]methyl]phenyl]-3-[[(E)-pent-2-enoyl]amino]benzamide;4-methyl-3-[[(E)-pent-2-enoyl]amino]-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]benzamide;3-[[(E)-pent-2-enoyl]amino]-N-[4-[[4-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyrimidin-2-yl]methyl]phenyl]benzamide is sourced from PubChem (CID 158399938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).