N-[(Z)-3-[3-[1-(4-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide

C33H31N3O3S — CID 19313109

IUPACN-[(Z)-3-[3-[1-(4-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCc1ccc(NC(=O)C(C)Sc2cccc(NC(=O)/C(=C/c3ccccc3C)NC(=O)c3ccccc3)c2)cc1
InChIInChI=1S/C33H31N3O3S/c1-22-16-18-27(19-17-22)34-31(37)24(3)40-29-15-9-14-28(21-29)35-33(39)30(20-26-13-8-7-10-23(26)2)36-32(38)25-11-5-4-6-12-25/h4-21,24H,1-3H3,(H,34,37)(H,35,39)(H,36,38)/b30-20-
InChIKeyDPFLHKIOOXKGCG-COEJQBHMSA-N
MW549.70 g/mol
LogP6.83
Rot. Bonds9

About N-[(Z)-3-[3-[1-(4-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-3-[3-[1-(4-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19313109) has the molecular formula C33H31N3O3S and a molecular weight of 549.70 g/mol. Its IUPAC name is N-[(Z)-3-[3-[1-(4-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-3-[3-[1-(4-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID19313109
Molecular FormulaC33H31N3O3S
Molecular Weight549.70 g/mol
Exact Mass549.21
IUPAC NameN-[(Z)-3-[3-[1-(4-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCc1ccc(NC(=O)C(C)Sc2cccc(NC(=O)/C(=C/c3ccccc3C)NC(=O)c3ccccc3)c2)cc1
InChIInChI=1S/C33H31N3O3S/c1-22-16-18-27(19-17-22)34-31(37)24(3)40-29-15-9-14-28(21-29)35-33(39)30(20-26-13-8-7-10-23(26)2)36-32(38)25-11-5-4-6-12-25/h4-21,24H,1-3H3,(H,34,37)(H,35,39)(H,36,38)/b30-20-
InChIKeyDPFLHKIOOXKGCG-COEJQBHMSA-N
XLogP6.83
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.70
LogP ≤ 56.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-3-[3-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19313104
N-[(Z)-3-[3-[1-(4-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19313685
ethyl 4-[2-[3-[[(Z)-2-benzamido-3-(2-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate
CID 19313114
N-[(E)-3-[3-[1-(4-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
CID 19313973
N-[(Z)-1-(4-chlorophenyl)-3-[3-[1-(4-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19305909
N-[(Z)-3-[3-[1-(3-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19313684
N-[(Z)-1-(1H-indol-3-yl)-3-[3-[1-(4-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19315701
N-[(Z)-3-[3-[1-(3,5-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19313681
N-[(E)-3-[3-(1-anilino-1-oxopropan-2-yl)sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19309051
N-[(Z)-3-[4-[1-(4-iodoanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22189600
N-[(E)-1-(2-chlorophenyl)-3-[3-[1-(2,6-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19305346
N-[(Z)-1-(2-fluorophenyl)-3-oxo-3-[3-[1-oxo-1-(4-propan-2-ylanilino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19310233

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[3-[1-(4-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-3-[3-[1-(4-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 19313109) is N-[(Z)-3-[3-[1-(4-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-3-[3-[1-(4-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-3-[3-[1-(4-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide is Cc1ccc(NC(=O)C(C)Sc2cccc(NC(=O)/C(=C/c3ccccc3C)NC(=O)c3ccccc3)c2)cc1.
What is the InChIKey of N-[(Z)-3-[3-[1-(4-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is DPFLHKIOOXKGCG-COEJQBHMSA-N. The full InChI is InChI=1S/C33H31N3O3S/c1-22-16-18-27(19-17-22)34-31(37)24(3)40-29-15-9-14-28(21-29)35-33(39)30(20-26-13-8-7-10-23(26)2)36-32(38)25-11-5-4-6-12-25/h4-21,24H,1-3H3,(H,34,37)(H,35,39)(H,36,38)/b30-20-.
What are the key properties of N-[(Z)-3-[3-[1-(4-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide?
N-[(Z)-3-[3-[1-(4-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 549.70 g/mol, XLogP of 6.83, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-[3-[1-(4-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19313109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).