N-[(E)-3-[3-(1-anilino-1-oxopropan-2-yl)sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide

C32H29N3O4S — CID 19309051

IUPACN-[(E)-3-[3-(1-anilino-1-oxopropan-2-yl)sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCOc1ccccc1/C=C(/NC(=O)c1ccccc1)C(=O)Nc1cccc(SC(C)C(=O)Nc2ccccc2)c1
InChIInChI=1S/C32H29N3O4S/c1-22(30(36)33-25-15-7-4-8-16-25)40-27-18-11-17-26(21-27)34-32(38)28(20-24-14-9-10-19-29(24)39-2)35-31(37)23-12-5-3-6-13-23/h3-22H,1-2H3,(H,33,36)(H,34,38)(H,35,37)/b28-20+
InChIKeyRKFLORYYFKDRDK-VFCFBJKWSA-N
MW551.67 g/mol
LogP6.22
Rot. Bonds10

About N-[(E)-3-[3-(1-anilino-1-oxopropan-2-yl)sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-3-[3-(1-anilino-1-oxopropan-2-yl)sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19309051) has the molecular formula C32H29N3O4S and a molecular weight of 551.67 g/mol. Its IUPAC name is N-[(E)-3-[3-(1-anilino-1-oxopropan-2-yl)sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(E)-3-[3-(1-anilino-1-oxopropan-2-yl)sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID19309051
Molecular FormulaC32H29N3O4S
Molecular Weight551.67 g/mol
Exact Mass551.19
IUPAC NameN-[(E)-3-[3-(1-anilino-1-oxopropan-2-yl)sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCOc1ccccc1/C=C(/NC(=O)c1ccccc1)C(=O)Nc1cccc(SC(C)C(=O)Nc2ccccc2)c1
InChIInChI=1S/C32H29N3O4S/c1-22(30(36)33-25-15-7-4-8-16-25)40-27-18-11-17-26(21-27)34-32(38)28(20-24-14-9-10-19-29(24)39-2)35-31(37)23-12-5-3-6-13-23/h3-22H,1-2H3,(H,33,36)(H,34,38)(H,35,37)/b28-20+
InChIKeyRKFLORYYFKDRDK-VFCFBJKWSA-N
XLogP6.22
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.67
LogP ≤ 56.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-3-[3-[1-(4-bromoanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19309055
5-[2-[3-[[(E)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-2-chlorobenzoic acid
CID 19309105
N-[(E)-3-[3-[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19309122
N-[(E)-3-[3-[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19309110
methyl 2-[2-[3-[[(E)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate
CID 19309098
N-[(E)-3-[3-[1-(4-acetamidoanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,5-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19307959
N-[(E)-3-[3-[1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,3-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19307361
3-[2-[3-[[(E)-2-benzamido-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoic acid
CID 19307668
N-[(E)-1-(2-methoxyphenyl)-3-[3-[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19319960
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-[(E)-3-[3-[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19309063
N-[(E)-3-[3-[1-(4-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,5-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19307907

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-[3-(1-anilino-1-oxopropan-2-yl)sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(E)-3-[3-(1-anilino-1-oxopropan-2-yl)sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 19309051) is N-[(E)-3-[3-(1-anilino-1-oxopropan-2-yl)sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(E)-3-[3-(1-anilino-1-oxopropan-2-yl)sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(E)-3-[3-(1-anilino-1-oxopropan-2-yl)sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is COc1ccccc1/C=C(/NC(=O)c1ccccc1)C(=O)Nc1cccc(SC(C)C(=O)Nc2ccccc2)c1.
What is the InChIKey of N-[(E)-3-[3-(1-anilino-1-oxopropan-2-yl)sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is RKFLORYYFKDRDK-VFCFBJKWSA-N. The full InChI is InChI=1S/C32H29N3O4S/c1-22(30(36)33-25-15-7-4-8-16-25)40-27-18-11-17-26(21-27)34-32(38)28(20-24-14-9-10-19-29(24)39-2)35-31(37)23-12-5-3-6-13-23/h3-22H,1-2H3,(H,33,36)(H,34,38)(H,35,37)/b28-20+.
What are the key properties of N-[(E)-3-[3-(1-anilino-1-oxopropan-2-yl)sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?
N-[(E)-3-[3-(1-anilino-1-oxopropan-2-yl)sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 551.67 g/mol, XLogP of 6.22, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-[3-(1-anilino-1-oxopropan-2-yl)sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19309051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).