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

C25H21N3O3S — CID 19300515

IUPACN-[(E)-3-[3-(cyanomethylsulfanyl)anilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCOc1ccccc1/C=C(/NC(=O)c1ccccc1)C(=O)Nc1cccc(SCC#N)c1
InChIInChI=1S/C25H21N3O3S/c1-31-23-13-6-5-10-19(23)16-22(28-24(29)18-8-3-2-4-9-18)25(30)27-20-11-7-12-21(17-20)32-15-14-26/h2-13,16-17H,15H2,1H3,(H,27,30)(H,28,29)/b22-16+
InChIKeyCVHQQEUOKYOYFD-CJLVFECKSA-N
MW443.53 g/mol
LogP4.72
Rot. Bonds8

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

N-[(E)-3-[3-(cyanomethylsulfanyl)anilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19300515) has the molecular formula C25H21N3O3S and a molecular weight of 443.53 g/mol. Its IUPAC name is N-[(E)-3-[3-(cyanomethylsulfanyl)anilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(E)-3-[3-(cyanomethylsulfanyl)anilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID19300515
Molecular FormulaC25H21N3O3S
Molecular Weight443.53 g/mol
Exact Mass443.13
IUPAC NameN-[(E)-3-[3-(cyanomethylsulfanyl)anilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCOc1ccccc1/C=C(/NC(=O)c1ccccc1)C(=O)Nc1cccc(SCC#N)c1
InChIInChI=1S/C25H21N3O3S/c1-31-23-13-6-5-10-19(23)16-22(28-24(29)18-8-3-2-4-9-18)25(30)27-20-11-7-12-21(17-20)32-15-14-26/h2-13,16-17H,15H2,1H3,(H,27,30)(H,28,29)/b22-16+
InChIKeyCVHQQEUOKYOYFD-CJLVFECKSA-N
XLogP4.72
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 54.72
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-oxo-3-(3-phenacylsulfanylanilino)prop-1-en-2-yl]benzamide
CID 19301342
ethyl 2-[3-[[(E)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetate
CID 19300518
N-[(Z)-3-[4-(cyanomethylsulfanyl)anilino]-1-(2,5-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22783959
N-[(E)-3-[3-(cyanomethylsulfanyl)anilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19300882
N-[(Z)-1-(2-methoxyphenyl)-3-[3-[2-(4-methylphenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19301349
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-[(E)-3-[3-(1-anilino-1-oxopropan-2-yl)sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19309051
N-[(Z)-3-(3-bromoanilino)-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 2056331
N-[(E)-3-[3-[2-(3-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19309308
N-[(Z)-3-(3-benzylsulfanylanilino)-1-(4-hydroxy-2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19301026
ethyl 4-[[2-[3-[[(E)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoate
CID 19309154

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-[3-(cyanomethylsulfanyl)anilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(E)-3-[3-(cyanomethylsulfanyl)anilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 19300515) is N-[(E)-3-[3-(cyanomethylsulfanyl)anilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(E)-3-[3-(cyanomethylsulfanyl)anilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(E)-3-[3-(cyanomethylsulfanyl)anilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is COc1ccccc1/C=C(/NC(=O)c1ccccc1)C(=O)Nc1cccc(SCC#N)c1.
What is the InChIKey of N-[(E)-3-[3-(cyanomethylsulfanyl)anilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is CVHQQEUOKYOYFD-CJLVFECKSA-N. The full InChI is InChI=1S/C25H21N3O3S/c1-31-23-13-6-5-10-19(23)16-22(28-24(29)18-8-3-2-4-9-18)25(30)27-20-11-7-12-21(17-20)32-15-14-26/h2-13,16-17H,15H2,1H3,(H,27,30)(H,28,29)/b22-16+.
What are the key properties of N-[(E)-3-[3-(cyanomethylsulfanyl)anilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?
N-[(E)-3-[3-(cyanomethylsulfanyl)anilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 443.53 g/mol, XLogP of 4.72, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-[3-(cyanomethylsulfanyl)anilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19300515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).