N-[(Z)-3-[3-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide

C32H29N3O5S — CID 19304839

IUPACN-[(Z)-3-[3-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
SMILESCOc1ccc(NC(=O)CSc2cccc(NC(=O)/C(=C/c3ccccc3)NC(=O)c3ccccc3)c2)c(OC)c1
InChIInChI=1S/C32H29N3O5S/c1-39-25-16-17-27(29(20-25)40-2)34-30(36)21-41-26-15-9-14-24(19-26)33-32(38)28(18-22-10-5-3-6-11-22)35-31(37)23-12-7-4-8-13-23/h3-20H,21H2,1-2H3,(H,33,38)(H,34,36)(H,35,37)/b28-18-
InChIKeyXYTGIQIIDRDQAS-VEILYXNESA-N
MW567.67 g/mol
LogP5.84
Rot. Bonds11

About N-[(Z)-3-[3-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide

N-[(Z)-3-[3-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide (PubChem CID 19304839) has the molecular formula C32H29N3O5S and a molecular weight of 567.67 g/mol. Its IUPAC name is N-[(Z)-3-[3-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-3-[3-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
PubChem CID19304839
Molecular FormulaC32H29N3O5S
Molecular Weight567.67 g/mol
Exact Mass567.18
IUPAC NameN-[(Z)-3-[3-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
SMILESCOc1ccc(NC(=O)CSc2cccc(NC(=O)/C(=C/c3ccccc3)NC(=O)c3ccccc3)c2)c(OC)c1
InChIInChI=1S/C32H29N3O5S/c1-39-25-16-17-27(29(20-25)40-2)34-30(36)21-41-26-15-9-14-24(19-26)33-32(38)28(18-22-10-5-3-6-11-22)35-31(37)23-12-7-4-8-13-23/h3-20H,21H2,1-2H3,(H,33,38)(H,34,36)(H,35,37)/b28-18-
InChIKeyXYTGIQIIDRDQAS-VEILYXNESA-N
XLogP5.84
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.67
LogP ≤ 55.84
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-[(E)-3-[3-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanylanilino]-1-(2,3-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19307431
N-[(E)-3-[3-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19308872
N-[(E)-3-[3-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19308864
N-[(E)-1-(4-methoxyphenyl)-3-[3-[2-(2-methylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19308859
N-[(E)-3-[3-(2-anilino-2-oxoethyl)sulfanylanilino]-1-(2,5-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19307971
N-[(E)-3-[3-[2-(2-methoxyanilino)-2-oxoethyl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19313483
N-[(Z)-1-(4-bromophenyl)-3-[3-[2-(2-methoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19315211
N-[(E)-1-(3,4-dimethoxyphenyl)-3-[3-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19308300
N-[(E)-3-[3-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19308849
N-[(Z)-1-(3-chlorophenyl)-3-[3-[2-(2-methoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19305707
N-[(Z)-1-(4-chlorophenyl)-3-[3-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19305996
methyl 2-[3-[[(E)-2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetate
CID 19300494

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[3-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-3-[3-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide (CID 19304839) is N-[(Z)-3-[3-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-3-[3-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-3-[3-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide is COc1ccc(NC(=O)CSc2cccc(NC(=O)/C(=C/c3ccccc3)NC(=O)c3ccccc3)c2)c(OC)c1.
What is the InChIKey of N-[(Z)-3-[3-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide?
The InChIKey is XYTGIQIIDRDQAS-VEILYXNESA-N. The full InChI is InChI=1S/C32H29N3O5S/c1-39-25-16-17-27(29(20-25)40-2)34-30(36)21-41-26-15-9-14-24(19-26)33-32(38)28(18-22-10-5-3-6-11-22)35-31(37)23-12-7-4-8-13-23/h3-20H,21H2,1-2H3,(H,33,38)(H,34,36)(H,35,37)/b28-18-.
What are the key properties of N-[(Z)-3-[3-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide?
N-[(Z)-3-[3-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide has a molecular weight of 567.67 g/mol, XLogP of 5.84, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-[3-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19304839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).