N-[(Z)-1-(2-methoxyphenyl)-3-oxo-3-(3-phenacylsulfanylanilino)prop-1-en-2-yl]benzamide

C31H26N2O4S — CID 19301342

IUPACN-[(Z)-1-(2-methoxyphenyl)-3-oxo-3-(3-phenacylsulfanylanilino)prop-1-en-2-yl]benzamide
SMILESCOc1ccccc1/C=C(\NC(=O)c1ccccc1)C(=O)Nc1cccc(SCC(=O)c2ccccc2)c1
InChIInChI=1S/C31H26N2O4S/c1-37-29-18-9-8-15-24(29)19-27(33-30(35)23-13-6-3-7-14-23)31(36)32-25-16-10-17-26(20-25)38-21-28(34)22-11-4-2-5-12-22/h2-20H,21H2,1H3,(H,32,36)(H,33,35)/b27-19-
InChIKeyIABGALVOHBWMGA-DIBXZPPDSA-N
MW522.63 g/mol
LogP6.08
Rot. Bonds10

About N-[(Z)-1-(2-methoxyphenyl)-3-oxo-3-(3-phenacylsulfanylanilino)prop-1-en-2-yl]benzamide

N-[(Z)-1-(2-methoxyphenyl)-3-oxo-3-(3-phenacylsulfanylanilino)prop-1-en-2-yl]benzamide (PubChem CID 19301342) has the molecular formula C31H26N2O4S and a molecular weight of 522.63 g/mol. Its IUPAC name is N-[(Z)-1-(2-methoxyphenyl)-3-oxo-3-(3-phenacylsulfanylanilino)prop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-1-(2-methoxyphenyl)-3-oxo-3-(3-phenacylsulfanylanilino)prop-1-en-2-yl]benzamide
PubChem CID19301342
Molecular FormulaC31H26N2O4S
Molecular Weight522.63 g/mol
Exact Mass522.16
IUPAC NameN-[(Z)-1-(2-methoxyphenyl)-3-oxo-3-(3-phenacylsulfanylanilino)prop-1-en-2-yl]benzamide
SMILESCOc1ccccc1/C=C(\NC(=O)c1ccccc1)C(=O)Nc1cccc(SCC(=O)c2ccccc2)c1
InChIInChI=1S/C31H26N2O4S/c1-37-29-18-9-8-15-24(29)19-27(33-30(35)23-13-6-3-7-14-23)31(36)32-25-16-10-17-26(20-25)38-21-28(34)22-11-4-2-5-12-22/h2-20H,21H2,1H3,(H,32,36)(H,33,35)/b27-19-
InChIKeyIABGALVOHBWMGA-DIBXZPPDSA-N
XLogP6.08
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.63
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-1-(2-methoxyphenyl)-3-[3-[2-(4-methylphenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19301349
ethyl 2-[3-[[(E)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetate
CID 19300518
N-[(E)-3-[3-(cyanomethylsulfanyl)anilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19300515
N-[(E)-3-[3-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19309181
N-[(E)-1-(2-methoxyphenyl)-3-[3-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19309157
N-[(Z)-1-(2-chlorophenyl)-3-[3-[2-(2-methoxyphenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19301114
N-[(Z)-3-[4-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22783414
N-[(Z)-1-(2-methoxyphenyl)-3-[4-[2-(4-methylphenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22783420
N-[(Z)-1-naphthalen-1-yl-3-oxo-3-(3-phenacylsulfanylanilino)prop-1-en-2-yl]benzamide
CID 19301486
ethyl 4-[[2-[3-[[(E)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoate
CID 19309154
N-[(Z)-3-[3-[2-(2-methoxyphenyl)-2-oxoethyl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19301636
N-[(Z)-1-(2-chlorophenyl)-3-[3-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19301113

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(2-methoxyphenyl)-3-oxo-3-(3-phenacylsulfanylanilino)prop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-1-(2-methoxyphenyl)-3-oxo-3-(3-phenacylsulfanylanilino)prop-1-en-2-yl]benzamide (CID 19301342) is N-[(Z)-1-(2-methoxyphenyl)-3-oxo-3-(3-phenacylsulfanylanilino)prop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-1-(2-methoxyphenyl)-3-oxo-3-(3-phenacylsulfanylanilino)prop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-1-(2-methoxyphenyl)-3-oxo-3-(3-phenacylsulfanylanilino)prop-1-en-2-yl]benzamide is COc1ccccc1/C=C(\NC(=O)c1ccccc1)C(=O)Nc1cccc(SCC(=O)c2ccccc2)c1.
What is the InChIKey of N-[(Z)-1-(2-methoxyphenyl)-3-oxo-3-(3-phenacylsulfanylanilino)prop-1-en-2-yl]benzamide?
The InChIKey is IABGALVOHBWMGA-DIBXZPPDSA-N. The full InChI is InChI=1S/C31H26N2O4S/c1-37-29-18-9-8-15-24(29)19-27(33-30(35)23-13-6-3-7-14-23)31(36)32-25-16-10-17-26(20-25)38-21-28(34)22-11-4-2-5-12-22/h2-20H,21H2,1H3,(H,32,36)(H,33,35)/b27-19-.
What are the key properties of N-[(Z)-1-(2-methoxyphenyl)-3-oxo-3-(3-phenacylsulfanylanilino)prop-1-en-2-yl]benzamide?
N-[(Z)-1-(2-methoxyphenyl)-3-oxo-3-(3-phenacylsulfanylanilino)prop-1-en-2-yl]benzamide has a molecular weight of 522.63 g/mol, XLogP of 6.08, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(2-methoxyphenyl)-3-oxo-3-(3-phenacylsulfanylanilino)prop-1-en-2-yl]benzamide is sourced from PubChem (CID 19301342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).