N-[(E)-3-[3-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide

C38H33N3O3S — CID 19312601

IUPACN-[(E)-3-[3-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide
SMILESCc1cc(C)cc(NC(=O)CSc2cccc(NC(=O)/C(=C\c3ccc(-c4ccccc4)cc3)NC(=O)c3ccccc3)c2)c1
InChIInChI=1S/C38H33N3O3S/c1-26-20-27(2)22-33(21-26)39-36(42)25-45-34-15-9-14-32(24-34)40-38(44)35(41-37(43)31-12-7-4-8-13-31)23-28-16-18-30(19-17-28)29-10-5-3-6-11-29/h3-24H,25H2,1-2H3,(H,39,42)(H,40,44)(H,41,43)/b35-23+
InChIKeyLIRJSSAVGZNEHM-QCFMCPCVSA-N
MW611.77 g/mol
LogP8.11
Rot. Bonds10

About N-[(E)-3-[3-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide

N-[(E)-3-[3-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide (PubChem CID 19312601) has the molecular formula C38H33N3O3S and a molecular weight of 611.77 g/mol. Its IUPAC name is N-[(E)-3-[3-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(E)-3-[3-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide
PubChem CID19312601
Molecular FormulaC38H33N3O3S
Molecular Weight611.77 g/mol
Exact Mass611.22
IUPAC NameN-[(E)-3-[3-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide
SMILESCc1cc(C)cc(NC(=O)CSc2cccc(NC(=O)/C(=C\c3ccc(-c4ccccc4)cc3)NC(=O)c3ccccc3)c2)c1
InChIInChI=1S/C38H33N3O3S/c1-26-20-27(2)22-33(21-26)39-36(42)25-45-34-15-9-14-32(24-34)40-38(44)35(41-37(43)31-12-7-4-8-13-31)23-28-16-18-30(19-17-28)29-10-5-3-6-11-29/h3-24H,25H2,1-2H3,(H,39,42)(H,40,44)(H,41,43)/b35-23+
InChIKeyLIRJSSAVGZNEHM-QCFMCPCVSA-N
XLogP8.11
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.77
LogP ≤ 58.11
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-[(E)-3-[3-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide
CID 19312618
N-[(E)-1-(3,4-dimethoxyphenyl)-3-[3-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19308281
N-[(Z)-3-[4-[2-(3-methylanilino)-2-oxoethyl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22190069
N-[(Z)-3-[3-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19313747
N-[(Z)-3-[3-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 19312889
5-[[2-[3-[[(Z)-2-benzamido-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-2-chlorobenzoic acid
CID 19313785
2-[[2-[3-[[(E)-2-benzamido-3-(4-phenylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzamide
CID 19312644
N-[(Z)-3-[4-(2-anilino-2-oxoethyl)sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22190044
N-[(E)-1-(3-bromophenyl)-3-[3-[2-(3-methylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19314908
N-[(Z)-3-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19313801
N-[(E)-3-[3-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide
CID 19312592
N-[(Z)-3-[3-[2-(4-bromoanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 19304807

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-[3-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide?
The IUPAC name of N-[(E)-3-[3-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide (CID 19312601) is N-[(E)-3-[3-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(E)-3-[3-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(E)-3-[3-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide is Cc1cc(C)cc(NC(=O)CSc2cccc(NC(=O)/C(=C\c3ccc(-c4ccccc4)cc3)NC(=O)c3ccccc3)c2)c1.
What is the InChIKey of N-[(E)-3-[3-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide?
The InChIKey is LIRJSSAVGZNEHM-QCFMCPCVSA-N. The full InChI is InChI=1S/C38H33N3O3S/c1-26-20-27(2)22-33(21-26)39-36(42)25-45-34-15-9-14-32(24-34)40-38(44)35(41-37(43)31-12-7-4-8-13-31)23-28-16-18-30(19-17-28)29-10-5-3-6-11-29/h3-24H,25H2,1-2H3,(H,39,42)(H,40,44)(H,41,43)/b35-23+.
What are the key properties of N-[(E)-3-[3-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide?
N-[(E)-3-[3-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide has a molecular weight of 611.77 g/mol, XLogP of 8.11, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-[3-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide is sourced from PubChem (CID 19312601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).