N-[(Z)-3-[4-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide

About N-[(Z)-3-[4-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide

N-[(Z)-3-[4-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide (PubChem CID 22189023) has the molecular formula C31H27ClN4O4S and a molecular weight of 587.10 g/mol. Its IUPAC name is N-[(Z)-3-[4-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide.

Molecular Properties

Compound Name	N-[(Z)-3-[4-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide
PubChem CID	22189023
Molecular Formula	C31H27ClN4O4S
Molecular Weight	587.10 g/mol
Exact Mass	586.14
IUPAC Name	N-[(Z)-3-[4-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide
SMILES	COc1cc(Cl)c(C)cc1NC(=O)CSc1ccc(NC(=O)/C(=C/c2cccnc2)NC(=O)c2ccccc2)cc1
InChI	InChI=1S/C31H27ClN4O4S/c1-20-15-26(28(40-2)17-25(20)32)35-29(37)19-41-24-12-10-23(11-13-24)34-31(39)27(16-21-7-6-14-33-18-21)36-30(38)22-8-4-3-5-9-22/h3-18H,19H2,1-2H3,(H,34,39)(H,35,37)(H,36,38)/b27-16-
InChIKey	GZSNPOUKPBXOPN-YUMHPJSZSA-N
XLogP	6.19
TPSA	109.42 Å²
H-Bond Donors	3
H-Bond Acceptors	6
Rotatable Bonds	10
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.10
LogP ≤ 5	6.19
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-[(Z)-3-[4-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[4-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide (CID 22189023) is N-[(Z)-3-[4-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-3-[4-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-3-[4-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide is COc1cc(Cl)c(C)cc1NC(=O)CSc1ccc(NC(=O)/C(=C/c2cccnc2)NC(=O)c2ccccc2)cc1.

What is the InChIKey of N-[(Z)-3-[4-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide?

The InChIKey is GZSNPOUKPBXOPN-YUMHPJSZSA-N. The full InChI is InChI=1S/C31H27ClN4O4S/c1-20-15-26(28(40-2)17-25(20)32)35-29(37)19-41-24-12-10-23(11-13-24)34-31(39)27(16-21-7-6-14-33-18-21)36-30(38)22-8-4-3-5-9-22/h3-18H,19H2,1-2H3,(H,34,39)(H,35,37)(H,36,38)/b27-16-.

What are the key properties of N-[(Z)-3-[4-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide?

N-[(Z)-3-[4-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide has a molecular weight of 587.10 g/mol, XLogP of 6.19, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[4-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 22189023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).