N-[(Z)-3-[4-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanylanilino]-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide

About N-[(Z)-3-[4-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanylanilino]-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-3-[4-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanylanilino]-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19713993) has the molecular formula C31H27ClN4O5S and a molecular weight of 603.10 g/mol. Its IUPAC name is N-[(Z)-3-[4-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanylanilino]-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound Name	N-[(Z)-3-[4-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanylanilino]-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID	19713993
Molecular Formula	C31H27ClN4O5S
Molecular Weight	603.10 g/mol
Exact Mass	602.14
IUPAC Name	N-[(Z)-3-[4-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanylanilino]-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILES	COc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(SCC(=O)Nc3ccc(Cl)cn3)cc2)c(OC)c1
InChI	InChI=1S/C31H27ClN4O5S/c1-40-24-12-8-21(27(17-24)41-2)16-26(35-30(38)20-6-4-3-5-7-20)31(39)34-23-10-13-25(14-11-23)42-19-29(37)36-28-15-9-22(32)18-33-28/h3-18H,19H2,1-2H3,(H,34,39)(H,35,38)(H,33,36,37)/b26-16-
InChIKey	GXLSSMOPSLLZIG-QQXSKIMKSA-N
XLogP	5.89
TPSA	118.65 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	11
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.10
LogP ≤ 5	5.89
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-[4-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanylanilino]-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[4-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanylanilino]-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 19713993) is N-[(Z)-3-[4-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanylanilino]-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-3-[4-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanylanilino]-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-3-[4-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanylanilino]-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is COc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(SCC(=O)Nc3ccc(Cl)cn3)cc2)c(OC)c1.

What is the InChIKey of N-[(Z)-3-[4-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanylanilino]-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is GXLSSMOPSLLZIG-QQXSKIMKSA-N. The full InChI is InChI=1S/C31H27ClN4O5S/c1-40-24-12-8-21(27(17-24)41-2)16-26(35-30(38)20-6-4-3-5-7-20)31(39)34-23-10-13-25(14-11-23)42-19-29(37)36-28-15-9-22(32)18-33-28/h3-18H,19H2,1-2H3,(H,34,39)(H,35,38)(H,33,36,37)/b26-16-.

What are the key properties of N-[(Z)-3-[4-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanylanilino]-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

N-[(Z)-3-[4-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanylanilino]-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 603.10 g/mol, XLogP of 5.89, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[4-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanylanilino]-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19713993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).