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

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

N-[(Z)-3-[4-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide (PubChem CID 19715247) has the molecular formula C32H29ClN4O6S and a molecular weight of 633.13 g/mol. Its IUPAC name is N-[(Z)-3-[4-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide.

Molecular Properties

Compound Name	N-[(Z)-3-[4-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
PubChem CID	19715247
Molecular Formula	C32H29ClN4O6S
Molecular Weight	633.13 g/mol
Exact Mass	632.15
IUPAC Name	N-[(Z)-3-[4-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
SMILES	COc1cc(OC)c(OC)cc1/C=C(\NC(=O)c1ccccc1)C(=O)Nc1ccc(SCC(=O)Nc2ccc(Cl)cn2)cc1
InChI	InChI=1S/C32H29ClN4O6S/c1-41-26-17-28(43-3)27(42-2)16-21(26)15-25(36-31(39)20-7-5-4-6-8-20)32(40)35-23-10-12-24(13-11-23)44-19-30(38)37-29-14-9-22(33)18-34-29/h4-18H,19H2,1-3H3,(H,35,40)(H,36,39)(H,34,37,38)/b25-15-
InChIKey	FGAANLVUVMBMDB-MYYYXRDXSA-N
XLogP	5.90
TPSA	127.88 Å²
H-Bond Donors	3
H-Bond Acceptors	8
Rotatable Bonds	12
Heavy Atoms	44
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.13
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[4-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide (CID 19715247) is N-[(Z)-3-[4-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(Z)-3-[4-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide is COc1cc(OC)c(OC)cc1/C=C(\NC(=O)c1ccccc1)C(=O)Nc1ccc(SCC(=O)Nc2ccc(Cl)cn2)cc1.

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

The InChIKey is FGAANLVUVMBMDB-MYYYXRDXSA-N. The full InChI is InChI=1S/C32H29ClN4O6S/c1-41-26-17-28(43-3)27(42-2)16-21(26)15-25(36-31(39)20-7-5-4-6-8-20)32(40)35-23-10-12-24(13-11-23)44-19-30(38)37-29-14-9-22(33)18-34-29/h4-18H,19H2,1-3H3,(H,35,40)(H,36,39)(H,34,37,38)/b25-15-.

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

N-[(Z)-3-[4-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide has a molecular weight of 633.13 g/mol, XLogP of 5.90, 12 rotatable bonds, 3 hydrogen bond donors, and 8 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]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide is sourced from PubChem (CID 19715247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).