N-[(E)-3-[3-[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide

About N-[(E)-3-[3-[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-3-[3-[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19309110) has the molecular formula C33H30ClN3O5S and a molecular weight of 616.14 g/mol. Its IUPAC name is N-[(E)-3-[3-[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound Name	N-[(E)-3-[3-[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID	19309110
Molecular Formula	C33H30ClN3O5S
Molecular Weight	616.14 g/mol
Exact Mass	615.16
IUPAC Name	N-[(E)-3-[3-[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILES	COc1ccccc1/C=C(/NC(=O)c1ccccc1)C(=O)Nc1cccc(SC(C)C(=O)Nc2cc(Cl)ccc2OC)c1
InChI	InChI=1S/C33H30ClN3O5S/c1-21(31(38)36-27-19-24(34)16-17-30(27)42-3)43-26-14-9-13-25(20-26)35-33(40)28(18-23-12-7-8-15-29(23)41-2)37-32(39)22-10-5-4-6-11-22/h4-21H,1-3H3,(H,35,40)(H,36,38)(H,37,39)/b28-18+
InChIKey	MTDZKSYLOHYKBH-MTDXEUNCSA-N
XLogP	6.89
TPSA	105.76 Å²
H-Bond Donors	3
H-Bond Acceptors	6
Rotatable Bonds	11
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.14
LogP ≤ 5	6.89
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)-3-[3-[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-3-[3-[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 19309110) is N-[(E)-3-[3-[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(E)-3-[3-[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-3-[3-[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is COc1ccccc1/C=C(/NC(=O)c1ccccc1)C(=O)Nc1cccc(SC(C)C(=O)Nc2cc(Cl)ccc2OC)c1.

What is the InChIKey of N-[(E)-3-[3-[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is MTDZKSYLOHYKBH-MTDXEUNCSA-N. The full InChI is InChI=1S/C33H30ClN3O5S/c1-21(31(38)36-27-19-24(34)16-17-30(27)42-3)43-26-14-9-13-25(20-26)35-33(40)28(18-23-12-7-8-15-29(23)41-2)37-32(39)22-10-5-4-6-11-22/h4-21H,1-3H3,(H,35,40)(H,36,38)(H,37,39)/b28-18+.

What are the key properties of N-[(E)-3-[3-[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

N-[(E)-3-[3-[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 616.14 g/mol, XLogP of 6.89, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-3-[3-[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19309110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).