N-[(E)-1-(3,4-dimethoxyphenyl)-3-[3-[(2-fluorophenyl)methylsulfanyl]anilino]-3-oxoprop-1-en-2-yl]benzamide

C31H27FN2O4S — CID 19300464

IUPACN-[(E)-1-(3,4-dimethoxyphenyl)-3-[3-[(2-fluorophenyl)methylsulfanyl]anilino]-3-oxoprop-1-en-2-yl]benzamide
SMILESCOc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(SCc3ccccc3F)c2)cc1OC
InChIInChI=1S/C31H27FN2O4S/c1-37-28-16-15-21(18-29(28)38-2)17-27(34-30(35)22-9-4-3-5-10-22)31(36)33-24-12-8-13-25(19-24)39-20-23-11-6-7-14-26(23)32/h3-19H,20H2,1-2H3,(H,33,36)(H,34,35)/b27-17+
InChIKeyIOKGGHDEENSGHA-WPWMEQJKSA-N
MW542.63 g/mol
LogP6.54
Rot. Bonds10

About N-[(E)-1-(3,4-dimethoxyphenyl)-3-[3-[(2-fluorophenyl)methylsulfanyl]anilino]-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-1-(3,4-dimethoxyphenyl)-3-[3-[(2-fluorophenyl)methylsulfanyl]anilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19300464) has the molecular formula C31H27FN2O4S and a molecular weight of 542.63 g/mol. Its IUPAC name is N-[(E)-1-(3,4-dimethoxyphenyl)-3-[3-[(2-fluorophenyl)methylsulfanyl]anilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(E)-1-(3,4-dimethoxyphenyl)-3-[3-[(2-fluorophenyl)methylsulfanyl]anilino]-3-oxoprop-1-en-2-yl]benzamide
PubChem CID19300464
Molecular FormulaC31H27FN2O4S
Molecular Weight542.63 g/mol
Exact Mass542.17
IUPAC NameN-[(E)-1-(3,4-dimethoxyphenyl)-3-[3-[(2-fluorophenyl)methylsulfanyl]anilino]-3-oxoprop-1-en-2-yl]benzamide
SMILESCOc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(SCc3ccccc3F)c2)cc1OC
InChIInChI=1S/C31H27FN2O4S/c1-37-28-16-15-21(18-29(28)38-2)17-27(34-30(35)22-9-4-3-5-10-22)31(36)33-24-12-8-13-25(19-24)39-20-23-11-6-7-14-26(23)32/h3-19H,20H2,1-2H3,(H,33,36)(H,34,35)/b27-17+
InChIKeyIOKGGHDEENSGHA-WPWMEQJKSA-N
XLogP6.54
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.63
LogP ≤ 56.54
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-[(E)-1-(2,4-dimethoxyphenyl)-3-[3-[(2-fluorophenyl)methylsulfanyl]anilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19300418
methyl 2-[3-[[(E)-2-benzamido-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetate
CID 19300448
N-[(Z)-3-[4-[(2-fluorophenyl)methylsulfanyl]anilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
CID 22784394
N-[(E)-3-[3-(2-anilino-2-oxo-1-phenylethyl)sulfanylanilino]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19308403
N-[(Z)-1-(3,4-dimethoxyphenyl)-3-[3-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19301293
N-[(E)-1-(3,4-dimethoxyphenyl)-3-[3-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19308300
N-[(Z)-3-[3-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanylanilino]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19301816
N-[(E)-1-(3,4-dimethoxyphenyl)-3-[3-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19308281
N-[3-(3-acetylanilino)-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 1118396
N-[(E)-3-[3-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]sulfanylanilino]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19308317
N-[(E)-1-(3,4-dimethoxyphenyl)-3-[3-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]anilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19300466
N-[(Z)-1-(3,4-dimethoxyphenyl)-3-[3-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19301286

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(3,4-dimethoxyphenyl)-3-[3-[(2-fluorophenyl)methylsulfanyl]anilino]-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(E)-1-(3,4-dimethoxyphenyl)-3-[3-[(2-fluorophenyl)methylsulfanyl]anilino]-3-oxoprop-1-en-2-yl]benzamide (CID 19300464) is N-[(E)-1-(3,4-dimethoxyphenyl)-3-[3-[(2-fluorophenyl)methylsulfanyl]anilino]-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(E)-1-(3,4-dimethoxyphenyl)-3-[3-[(2-fluorophenyl)methylsulfanyl]anilino]-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(E)-1-(3,4-dimethoxyphenyl)-3-[3-[(2-fluorophenyl)methylsulfanyl]anilino]-3-oxoprop-1-en-2-yl]benzamide is COc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(SCc3ccccc3F)c2)cc1OC.
What is the InChIKey of N-[(E)-1-(3,4-dimethoxyphenyl)-3-[3-[(2-fluorophenyl)methylsulfanyl]anilino]-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is IOKGGHDEENSGHA-WPWMEQJKSA-N. The full InChI is InChI=1S/C31H27FN2O4S/c1-37-28-16-15-21(18-29(28)38-2)17-27(34-30(35)22-9-4-3-5-10-22)31(36)33-24-12-8-13-25(19-24)39-20-23-11-6-7-14-26(23)32/h3-19H,20H2,1-2H3,(H,33,36)(H,34,35)/b27-17+.
What are the key properties of N-[(E)-1-(3,4-dimethoxyphenyl)-3-[3-[(2-fluorophenyl)methylsulfanyl]anilino]-3-oxoprop-1-en-2-yl]benzamide?
N-[(E)-1-(3,4-dimethoxyphenyl)-3-[3-[(2-fluorophenyl)methylsulfanyl]anilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 542.63 g/mol, XLogP of 6.54, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(3,4-dimethoxyphenyl)-3-[3-[(2-fluorophenyl)methylsulfanyl]anilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19300464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).