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

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

N-[(Z)-3-[3-[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide (PubChem CID 19312968) has the molecular formula C32H30ClN3O4S2 and a molecular weight of 620.20 g/mol. Its IUPAC name is N-[(Z)-3-[3-[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide.

Molecular Properties

Compound Name	N-[(Z)-3-[3-[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
PubChem CID	19312968
Molecular Formula	C32H30ClN3O4S2
Molecular Weight	620.20 g/mol
Exact Mass	619.14
IUPAC Name	N-[(Z)-3-[3-[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
SMILES	CCC(Sc1cccc(NC(=O)/C(=C/c2cccs2)NC(=O)c2ccccc2)c1)C(=O)Nc1cc(C)c(Cl)cc1OC
InChI	InChI=1S/C32H30ClN3O4S2/c1-4-29(32(39)35-26-16-20(2)25(33)19-28(26)40-3)42-24-13-8-12-22(17-24)34-31(38)27(18-23-14-9-15-41-23)36-30(37)21-10-6-5-7-11-21/h5-19,29H,4H2,1-3H3,(H,34,38)(H,35,39)(H,36,37)/b27-18-
InChIKey	BIMSKSJIXXDLCB-IMRQLAEWSA-N
XLogP	7.64
TPSA	96.53 Å²
H-Bond Donors	3
H-Bond Acceptors	6
Rotatable Bonds	11
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.20
LogP ≤ 5	7.64
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-[3-[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[3-[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide (CID 19312968) is N-[(Z)-3-[3-[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(Z)-3-[3-[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide is CCC(Sc1cccc(NC(=O)/C(=C/c2cccs2)NC(=O)c2ccccc2)c1)C(=O)Nc1cc(C)c(Cl)cc1OC.

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

The InChIKey is BIMSKSJIXXDLCB-IMRQLAEWSA-N. The full InChI is InChI=1S/C32H30ClN3O4S2/c1-4-29(32(39)35-26-16-20(2)25(33)19-28(26)40-3)42-24-13-8-12-22(17-24)34-31(38)27(18-23-14-9-15-41-23)36-30(37)21-10-6-5-7-11-21/h5-19,29H,4H2,1-3H3,(H,34,38)(H,35,39)(H,36,37)/b27-18-.

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

N-[(Z)-3-[3-[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide has a molecular weight of 620.20 g/mol, XLogP of 7.64, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[3-[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19312968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).