N-[(E)-1-(4-chlorophenyl)-3-[3-[2-[(3-cyano-4-phenylthiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

About N-[(E)-1-(4-chlorophenyl)-3-[3-[2-[(3-cyano-4-phenylthiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-1-(4-chlorophenyl)-3-[3-[2-[(3-cyano-4-phenylthiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19322332) has the molecular formula C41H29ClN4O3S2 and a molecular weight of 725.30 g/mol. Its IUPAC name is N-[(E)-1-(4-chlorophenyl)-3-[3-[2-[(3-cyano-4-phenylthiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound Name	N-[(E)-1-(4-chlorophenyl)-3-[3-[2-[(3-cyano-4-phenylthiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
PubChem CID	19322332
Molecular Formula	C41H29ClN4O3S2
Molecular Weight	725.30 g/mol
Exact Mass	724.14
IUPAC Name	N-[(E)-1-(4-chlorophenyl)-3-[3-[2-[(3-cyano-4-phenylthiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
SMILES	N#Cc1c(-c2ccccc2)csc1NC(=O)C(Sc1cccc(NC(=O)/C(=C\c2ccc(Cl)cc2)NC(=O)c2ccccc2)c1)c1ccccc1
InChI	InChI=1S/C41H29ClN4O3S2/c42-31-21-19-27(20-22-31)23-36(45-38(47)30-15-8-3-9-16-30)39(48)44-32-17-10-18-33(24-32)51-37(29-13-6-2-7-14-29)40(49)46-41-34(25-43)35(26-50-41)28-11-4-1-5-12-28/h1-24,26,37H,(H,44,48)(H,45,47)(H,46,49)/b36-23+
InChIKey	ZZHKSUYWUIOTDT-GOJREDGKSA-N
XLogP	9.82
TPSA	111.09 Å²
H-Bond Donors	3
H-Bond Acceptors	6
Rotatable Bonds	11
Heavy Atoms	51
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.30
LogP ≤ 5	9.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-[(E)-1-(4-chlorophenyl)-3-[3-[2-[(3-cyano-4-phenylthiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-1-(4-chlorophenyl)-3-[3-[2-[(3-cyano-4-phenylthiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 19322332) is N-[(E)-1-(4-chlorophenyl)-3-[3-[2-[(3-cyano-4-phenylthiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(E)-1-(4-chlorophenyl)-3-[3-[2-[(3-cyano-4-phenylthiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-1-(4-chlorophenyl)-3-[3-[2-[(3-cyano-4-phenylthiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is N#Cc1c(-c2ccccc2)csc1NC(=O)C(Sc1cccc(NC(=O)/C(=C\c2ccc(Cl)cc2)NC(=O)c2ccccc2)c1)c1ccccc1.

What is the InChIKey of N-[(E)-1-(4-chlorophenyl)-3-[3-[2-[(3-cyano-4-phenylthiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is ZZHKSUYWUIOTDT-GOJREDGKSA-N. The full InChI is InChI=1S/C41H29ClN4O3S2/c42-31-21-19-27(20-22-31)23-36(45-38(47)30-15-8-3-9-16-30)39(48)44-32-17-10-18-33(24-32)51-37(29-13-6-2-7-14-29)40(49)46-41-34(25-43)35(26-50-41)28-11-4-1-5-12-28/h1-24,26,37H,(H,44,48)(H,45,47)(H,46,49)/b36-23+.

What are the key properties of N-[(E)-1-(4-chlorophenyl)-3-[3-[2-[(3-cyano-4-phenylthiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

N-[(E)-1-(4-chlorophenyl)-3-[3-[2-[(3-cyano-4-phenylthiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 725.30 g/mol, XLogP of 9.82, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-1-(4-chlorophenyl)-3-[3-[2-[(3-cyano-4-phenylthiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19322332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).