N-[(Z)-3-[3-[1-[[3-cyano-4-(4-methylphenyl)thiophen-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide

About N-[(Z)-3-[3-[1-[[3-cyano-4-(4-methylphenyl)thiophen-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide

N-[(Z)-3-[3-[1-[[3-cyano-4-(4-methylphenyl)thiophen-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide (PubChem CID 19053219) has the molecular formula C36H29N5O3S2 and a molecular weight of 643.79 g/mol. Its IUPAC name is N-[(Z)-3-[3-[1-[[3-cyano-4-(4-methylphenyl)thiophen-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide.

Molecular Properties

Compound Name	N-[(Z)-3-[3-[1-[[3-cyano-4-(4-methylphenyl)thiophen-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide
PubChem CID	19053219
Molecular Formula	C36H29N5O3S2
Molecular Weight	643.79 g/mol
Exact Mass	643.17
IUPAC Name	N-[(Z)-3-[3-[1-[[3-cyano-4-(4-methylphenyl)thiophen-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide
SMILES	Cc1ccc(-c2csc(NC(=O)C(C)Sc3cccc(NC(=O)/C(=C/c4cccnc4)NC(=O)c4ccccc4)c3)c2C#N)cc1
InChI	InChI=1S/C36H29N5O3S2/c1-23-13-15-26(16-14-23)31-22-45-36(30(31)20-37)41-33(42)24(2)46-29-12-6-11-28(19-29)39-35(44)32(18-25-8-7-17-38-21-25)40-34(43)27-9-4-3-5-10-27/h3-19,21-22,24H,1-2H3,(H,39,44)(H,40,43)(H,41,42)/b32-18-
InChIKey	GIHCIVYGCCQVIA-CAQPMQTCSA-N
XLogP	7.52
TPSA	123.98 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	10
Heavy Atoms	46
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.79
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[3-[1-[[3-cyano-4-(4-methylphenyl)thiophen-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[3-[1-[[3-cyano-4-(4-methylphenyl)thiophen-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide (CID 19053219) is N-[(Z)-3-[3-[1-[[3-cyano-4-(4-methylphenyl)thiophen-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-3-[3-[1-[[3-cyano-4-(4-methylphenyl)thiophen-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-3-[3-[1-[[3-cyano-4-(4-methylphenyl)thiophen-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide is Cc1ccc(-c2csc(NC(=O)C(C)Sc3cccc(NC(=O)/C(=C/c4cccnc4)NC(=O)c4ccccc4)c3)c2C#N)cc1.

What is the InChIKey of N-[(Z)-3-[3-[1-[[3-cyano-4-(4-methylphenyl)thiophen-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide?

The InChIKey is GIHCIVYGCCQVIA-CAQPMQTCSA-N. The full InChI is InChI=1S/C36H29N5O3S2/c1-23-13-15-26(16-14-23)31-22-45-36(30(31)20-37)41-33(42)24(2)46-29-12-6-11-28(19-29)39-35(44)32(18-25-8-7-17-38-21-25)40-34(43)27-9-4-3-5-10-27/h3-19,21-22,24H,1-2H3,(H,39,44)(H,40,43)(H,41,42)/b32-18-.

What are the key properties of N-[(Z)-3-[3-[1-[[3-cyano-4-(4-methylphenyl)thiophen-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide?

N-[(Z)-3-[3-[1-[[3-cyano-4-(4-methylphenyl)thiophen-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide has a molecular weight of 643.79 g/mol, XLogP of 7.52, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[3-[1-[[3-cyano-4-(4-methylphenyl)thiophen-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19053219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).