N-[(E)-3-[3-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide

C38H33N3O3S — CID 19312618

IUPACN-[(E)-3-[3-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide
SMILESCc1cccc(C)c1NC(=O)CSc1cccc(NC(=O)/C(=C\c2ccc(-c3ccccc3)cc2)NC(=O)c2ccccc2)c1
InChIInChI=1S/C38H33N3O3S/c1-26-11-9-12-27(2)36(26)41-35(42)25-45-33-18-10-17-32(24-33)39-38(44)34(40-37(43)31-15-7-4-8-16-31)23-28-19-21-30(22-20-28)29-13-5-3-6-14-29/h3-24H,25H2,1-2H3,(H,39,44)(H,40,43)(H,41,42)/b34-23+
InChIKeyOCBTUTRBSKYZMV-PPFNPFNJSA-N
MW611.77 g/mol
LogP8.11
Rot. Bonds10

About N-[(E)-3-[3-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide

N-[(E)-3-[3-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide (PubChem CID 19312618) has the molecular formula C38H33N3O3S and a molecular weight of 611.77 g/mol. Its IUPAC name is N-[(E)-3-[3-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(E)-3-[3-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide
PubChem CID19312618
Molecular FormulaC38H33N3O3S
Molecular Weight611.77 g/mol
Exact Mass611.22
IUPAC NameN-[(E)-3-[3-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide
SMILESCc1cccc(C)c1NC(=O)CSc1cccc(NC(=O)/C(=C\c2ccc(-c3ccccc3)cc2)NC(=O)c2ccccc2)c1
InChIInChI=1S/C38H33N3O3S/c1-26-11-9-12-27(2)36(26)41-35(42)25-45-33-18-10-17-32(24-33)39-38(44)34(40-37(43)31-15-7-4-8-16-31)23-28-19-21-30(22-20-28)29-13-5-3-6-14-29/h3-24H,25H2,1-2H3,(H,39,44)(H,40,43)(H,41,42)/b34-23+
InChIKeyOCBTUTRBSKYZMV-PPFNPFNJSA-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-(3,5-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide
CID 19312601
2-[[2-[3-[[(E)-2-benzamido-3-(4-phenylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzamide
CID 19312644
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-[(E)-3-[3-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19306282
N-[(E)-1-(4-methoxyphenyl)-3-[3-[2-(2-methylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19308859
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)-1-(4-chlorophenyl)-3-[3-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19305976
N-[(E)-3-(3-benzylsulfanylanilino)-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide
CID 19300796
methyl 2-[3-[[(E)-2-benzamido-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetate
CID 19300884
N-[(E)-3-[3-[2-(2-methylanilino)-2-oxoethyl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19311739
N-[(E)-3-[3-[2-(2-ethyl-6-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide
CID 19312766
N-[(Z)-3-[4-[2-(3-methylanilino)-2-oxoethyl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22190069

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-[3-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide?
The IUPAC name of N-[(E)-3-[3-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide (CID 19312618) is N-[(E)-3-[3-[2-(2,6-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-(2,6-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(E)-3-[3-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide is Cc1cccc(C)c1NC(=O)CSc1cccc(NC(=O)/C(=C\c2ccc(-c3ccccc3)cc2)NC(=O)c2ccccc2)c1.
What is the InChIKey of N-[(E)-3-[3-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide?
The InChIKey is OCBTUTRBSKYZMV-PPFNPFNJSA-N. The full InChI is InChI=1S/C38H33N3O3S/c1-26-11-9-12-27(2)36(26)41-35(42)25-45-33-18-10-17-32(24-33)39-38(44)34(40-37(43)31-15-7-4-8-16-31)23-28-19-21-30(22-20-28)29-13-5-3-6-14-29/h3-24H,25H2,1-2H3,(H,39,44)(H,40,43)(H,41,42)/b34-23+.
What are the key properties of N-[(E)-3-[3-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide?
N-[(E)-3-[3-[2-(2,6-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-(2,6-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide is sourced from PubChem (CID 19312618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).