(E)-N-[4-[3-[[5-chloro-4-(1-phenylsulfanylindol-3-yl)pyrimidin-2-yl]amino]anilino]sulfanylphenyl]-4-(dimethylamino)but-2-enamide;(E)-2-chloroprop-1-en-1-amine;(3Z)-penta-1,3-diene;prop-1-ene

C47H52Cl2N8OS2 — CID 144611475

IUPAC(E)-N-[4-[3-[[5-chloro-4-(1-phenylsulfanylindol-3-yl)pyrimidin-2-yl]amino]anilino]sulfanylphenyl]-4-(dimethylamino)but-2-enamide;(E)-2-chloroprop-1-en-1-amine;(3Z)-penta-1,3-diene;prop-1-ene
SMILESC/C(Cl)=C\N.C=C/C=C\C.C=CC.CN(C)C/C=C/C(=O)Nc1ccc(SNc2cccc(Nc3ncc(Cl)c(-c4cn(Sc5ccccc5)c5ccccc45)n3)c2)cc1
InChIInChI=1S/C36H32ClN7OS2.C5H8.C3H6ClN.C3H6/c1-43(2)21-9-16-34(45)39-25-17-19-28(20-18-25)46-42-27-11-8-10-26(22-27)40-36-38-23-32(37)35(41-36)31-24-44(33-15-7-6-14-30(31)33)47-29-12-4-3-5-13-29;1-3-5-4-2;1-3(4)2-5;1-3-2/h3-20,22-24,42H,21H2,1-2H3,(H,39,45)(H,38,40,41);3-5H,1H2,2H3;2H,5H2,1H3;3H,1H2,2H3/b16-9+;5-4-;3-2+;
InChIKeyIMFVCUOZZWUQLP-YZOPGQMSSA-N
MW880.03 g/mol
LogP13.21
Rot. Bonds13

About (E)-N-[4-[3-[[5-chloro-4-(1-phenylsulfanylindol-3-yl)pyrimidin-2-yl]amino]anilino]sulfanylphenyl]-4-(dimethylamino)but-2-enamide;(E)-2-chloroprop-1-en-1-amine;(3Z)-penta-1,3-diene;prop-1-ene

(E)-N-[4-[3-[[5-chloro-4-(1-phenylsulfanylindol-3-yl)pyrimidin-2-yl]amino]anilino]sulfanylphenyl]-4-(dimethylamino)but-2-enamide;(E)-2-chloroprop-1-en-1-amine;(3Z)-penta-1,3-diene;prop-1-ene (PubChem CID 144611475) has the molecular formula C47H52Cl2N8OS2 and a molecular weight of 880.03 g/mol. Its IUPAC name is (E)-N-[4-[3-[[5-chloro-4-(1-phenylsulfanylindol-3-yl)pyrimidin-2-yl]amino]anilino]sulfanylphenyl]-4-(dimethylamino)but-2-enamide;(E)-2-chloroprop-1-en-1-amine;(3Z)-penta-1,3-diene;prop-1-ene.

Molecular Properties

Compound Name(E)-N-[4-[3-[[5-chloro-4-(1-phenylsulfanylindol-3-yl)pyrimidin-2-yl]amino]anilino]sulfanylphenyl]-4-(dimethylamino)but-2-enamide;(E)-2-chloroprop-1-en-1-amine;(3Z)-penta-1,3-diene;prop-1-ene
PubChem CID144611475
Molecular FormulaC47H52Cl2N8OS2
Molecular Weight880.03 g/mol
Exact Mass878.31
IUPAC Name(E)-N-[4-[3-[[5-chloro-4-(1-phenylsulfanylindol-3-yl)pyrimidin-2-yl]amino]anilino]sulfanylphenyl]-4-(dimethylamino)but-2-enamide;(E)-2-chloroprop-1-en-1-amine;(3Z)-penta-1,3-diene;prop-1-ene
SMILESC/C(Cl)=C\N.C=C/C=C\C.C=CC.CN(C)C/C=C/C(=O)Nc1ccc(SNc2cccc(Nc3ncc(Cl)c(-c4cn(Sc5ccccc5)c5ccccc45)n3)c2)cc1
InChIInChI=1S/C36H32ClN7OS2.C5H8.C3H6ClN.C3H6/c1-43(2)21-9-16-34(45)39-25-17-19-28(20-18-25)46-42-27-11-8-10-26(22-27)40-36-38-23-32(37)35(41-36)31-24-44(33-15-7-6-14-30(31)33)47-29-12-4-3-5-13-29;1-3-5-4-2;1-3(4)2-5;1-3-2/h3-20,22-24,42H,21H2,1-2H3,(H,39,45)(H,38,40,41);3-5H,1H2,2H3;2H,5H2,1H3;3H,1H2,2H3/b16-9+;5-4-;3-2+;
InChIKeyIMFVCUOZZWUQLP-YZOPGQMSSA-N
XLogP13.21
TPSA113.13 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500880.03
LogP ≤ 513.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (E)-N-[4-[3-[[5-chloro-4-(1-phenylsulfanylindol-3-yl)pyrimidin-2-yl]amino]anilino]sulfanylphenyl]-4-(dimethylamino)but-2-enamide;(E)-2-chloroprop-1-en-1-amine;(3Z)-penta-1,3-diene;prop-1-ene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[3-[[5-chloro-4-(1-phenylsulfanylindol-3-yl)pyrimidin-2-yl]amino]anilino]sulfanylphenyl]-4-(dimethylamino)but-2-enamide;(E)-2-chloroprop-1-en-1-amine;(3Z)-penta-1,3-diene;prop-1-ene?
The IUPAC name of (E)-N-[4-[3-[[5-chloro-4-(1-phenylsulfanylindol-3-yl)pyrimidin-2-yl]amino]anilino]sulfanylphenyl]-4-(dimethylamino)but-2-enamide;(E)-2-chloroprop-1-en-1-amine;(3Z)-penta-1,3-diene;prop-1-ene (CID 144611475) is (E)-N-[4-[3-[[5-chloro-4-(1-phenylsulfanylindol-3-yl)pyrimidin-2-yl]amino]anilino]sulfanylphenyl]-4-(dimethylamino)but-2-enamide;(E)-2-chloroprop-1-en-1-amine;(3Z)-penta-1,3-diene;prop-1-ene.
What is the SMILES notation for (E)-N-[4-[3-[[5-chloro-4-(1-phenylsulfanylindol-3-yl)pyrimidin-2-yl]amino]anilino]sulfanylphenyl]-4-(dimethylamino)but-2-enamide;(E)-2-chloroprop-1-en-1-amine;(3Z)-penta-1,3-diene;prop-1-ene?
The canonical SMILES for (E)-N-[4-[3-[[5-chloro-4-(1-phenylsulfanylindol-3-yl)pyrimidin-2-yl]amino]anilino]sulfanylphenyl]-4-(dimethylamino)but-2-enamide;(E)-2-chloroprop-1-en-1-amine;(3Z)-penta-1,3-diene;prop-1-ene is C/C(Cl)=C\N.C=C/C=C\C.C=CC.CN(C)C/C=C/C(=O)Nc1ccc(SNc2cccc(Nc3ncc(Cl)c(-c4cn(Sc5ccccc5)c5ccccc45)n3)c2)cc1.
What is the InChIKey of (E)-N-[4-[3-[[5-chloro-4-(1-phenylsulfanylindol-3-yl)pyrimidin-2-yl]amino]anilino]sulfanylphenyl]-4-(dimethylamino)but-2-enamide;(E)-2-chloroprop-1-en-1-amine;(3Z)-penta-1,3-diene;prop-1-ene?
The InChIKey is IMFVCUOZZWUQLP-YZOPGQMSSA-N. The full InChI is InChI=1S/C36H32ClN7OS2.C5H8.C3H6ClN.C3H6/c1-43(2)21-9-16-34(45)39-25-17-19-28(20-18-25)46-42-27-11-8-10-26(22-27)40-36-38-23-32(37)35(41-36)31-24-44(33-15-7-6-14-30(31)33)47-29-12-4-3-5-13-29;1-3-5-4-2;1-3(4)2-5;1-3-2/h3-20,22-24,42H,21H2,1-2H3,(H,39,45)(H,38,40,41);3-5H,1H2,2H3;2H,5H2,1H3;3H,1H2,2H3/b16-9+;5-4-;3-2+;.
What are the key properties of (E)-N-[4-[3-[[5-chloro-4-(1-phenylsulfanylindol-3-yl)pyrimidin-2-yl]amino]anilino]sulfanylphenyl]-4-(dimethylamino)but-2-enamide;(E)-2-chloroprop-1-en-1-amine;(3Z)-penta-1,3-diene;prop-1-ene?
(E)-N-[4-[3-[[5-chloro-4-(1-phenylsulfanylindol-3-yl)pyrimidin-2-yl]amino]anilino]sulfanylphenyl]-4-(dimethylamino)but-2-enamide;(E)-2-chloroprop-1-en-1-amine;(3Z)-penta-1,3-diene;prop-1-ene has a molecular weight of 880.03 g/mol, XLogP of 13.21, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[3-[[5-chloro-4-(1-phenylsulfanylindol-3-yl)pyrimidin-2-yl]amino]anilino]sulfanylphenyl]-4-(dimethylamino)but-2-enamide;(E)-2-chloroprop-1-en-1-amine;(3Z)-penta-1,3-diene;prop-1-ene is sourced from PubChem (CID 144611475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).