N-[(Z)-3-[4-[2-(3,5-dimethoxyanilino)-2-oxoethyl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide

C33H31N3O5S — CID 22189662

IUPACN-[(Z)-3-[4-[2-(3,5-dimethoxyanilino)-2-oxoethyl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCOc1cc(NC(=O)CSc2ccc(NC(=O)/C(=C/c3ccccc3C)NC(=O)c3ccccc3)cc2)cc(OC)c1
InChIInChI=1S/C33H31N3O5S/c1-22-9-7-8-12-24(22)17-30(36-32(38)23-10-5-4-6-11-23)33(39)35-25-13-15-29(16-14-25)42-21-31(37)34-26-18-27(40-2)20-28(19-26)41-3/h4-20H,21H2,1-3H3,(H,34,37)(H,35,39)(H,36,38)/b30-17-
InChIKeySYOBYUXCHDWFSC-LQNQUEJISA-N
MW581.69 g/mol
LogP6.15
Rot. Bonds11

About N-[(Z)-3-[4-[2-(3,5-dimethoxyanilino)-2-oxoethyl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-3-[4-[2-(3,5-dimethoxyanilino)-2-oxoethyl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 22189662) has the molecular formula C33H31N3O5S and a molecular weight of 581.69 g/mol. Its IUPAC name is N-[(Z)-3-[4-[2-(3,5-dimethoxyanilino)-2-oxoethyl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-3-[4-[2-(3,5-dimethoxyanilino)-2-oxoethyl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID22189662
Molecular FormulaC33H31N3O5S
Molecular Weight581.69 g/mol
Exact Mass581.20
IUPAC NameN-[(Z)-3-[4-[2-(3,5-dimethoxyanilino)-2-oxoethyl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCOc1cc(NC(=O)CSc2ccc(NC(=O)/C(=C/c3ccccc3C)NC(=O)c3ccccc3)cc2)cc(OC)c1
InChIInChI=1S/C33H31N3O5S/c1-22-9-7-8-12-24(22)17-30(36-32(38)23-10-5-4-6-11-23)33(39)35-25-13-15-29(16-14-25)42-21-31(37)34-26-18-27(40-2)20-28(19-26)41-3/h4-20H,21H2,1-3H3,(H,34,37)(H,35,39)(H,36,38)/b30-17-
InChIKeySYOBYUXCHDWFSC-LQNQUEJISA-N
XLogP6.15
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.69
LogP ≤ 56.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-3-[4-(2-anilino-2-oxoethyl)sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22189624
N-[(Z)-3-[4-[2-(3,5-dimethoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
CID 22190502
N-[(Z)-1-(2,5-dimethoxyphenyl)-3-[4-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 21385918
N-[(Z)-3-[4-(2-anilino-2-oxoethyl)sulfanylanilino]-1-(2,5-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 21385876
N-[(Z)-3-[4-[1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22189592
N-[(Z)-1-(2,5-dimethoxyphenyl)-3-[4-[2-(4-methylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 21385902
N-[(Z)-3-[4-(2-anilino-2-oxoethyl)sulfanylanilino]-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 21385666
N-[(Z)-3-[4-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22189644
4-[[2-[4-[[(Z)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoic acid
CID 22186740
3-[[2-[4-[[(Z)-2-benzamido-3-(2-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-chlorobenzoic acid
CID 22189679
4-[[2-[4-[[(Z)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzamide
CID 22186748
3-[[2-[4-[[(Z)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-methylbenzoic acid
CID 22186750

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[4-[2-(3,5-dimethoxyanilino)-2-oxoethyl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-3-[4-[2-(3,5-dimethoxyanilino)-2-oxoethyl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 22189662) is N-[(Z)-3-[4-[2-(3,5-dimethoxyanilino)-2-oxoethyl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-3-[4-[2-(3,5-dimethoxyanilino)-2-oxoethyl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-3-[4-[2-(3,5-dimethoxyanilino)-2-oxoethyl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide is COc1cc(NC(=O)CSc2ccc(NC(=O)/C(=C/c3ccccc3C)NC(=O)c3ccccc3)cc2)cc(OC)c1.
What is the InChIKey of N-[(Z)-3-[4-[2-(3,5-dimethoxyanilino)-2-oxoethyl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is SYOBYUXCHDWFSC-LQNQUEJISA-N. The full InChI is InChI=1S/C33H31N3O5S/c1-22-9-7-8-12-24(22)17-30(36-32(38)23-10-5-4-6-11-23)33(39)35-25-13-15-29(16-14-25)42-21-31(37)34-26-18-27(40-2)20-28(19-26)41-3/h4-20H,21H2,1-3H3,(H,34,37)(H,35,39)(H,36,38)/b30-17-.
What are the key properties of N-[(Z)-3-[4-[2-(3,5-dimethoxyanilino)-2-oxoethyl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide?
N-[(Z)-3-[4-[2-(3,5-dimethoxyanilino)-2-oxoethyl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 581.69 g/mol, XLogP of 6.15, 11 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-(3,5-dimethoxyanilino)-2-oxoethyl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 22189662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).