methyl 2-[3-[[(E)-2-benzamido-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetate

C27H26N2O6S — CID 19300448

IUPACmethyl 2-[3-[[(E)-2-benzamido-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetate
SMILESCOC(=O)CSc1cccc(NC(=O)/C(=C\c2ccc(OC)c(OC)c2)NC(=O)c2ccccc2)c1
InChIInChI=1S/C27H26N2O6S/c1-33-23-13-12-18(15-24(23)34-2)14-22(29-26(31)19-8-5-4-6-9-19)27(32)28-20-10-7-11-21(16-20)36-17-25(30)35-3/h4-16H,17H2,1-3H3,(H,28,32)(H,29,31)/b22-14+
InChIKeyYURLREYEHHLLJL-HYARGMPZSA-N
MW506.58 g/mol
LogP4.38
Rot. Bonds10

About methyl 2-[3-[[(E)-2-benzamido-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetate

methyl 2-[3-[[(E)-2-benzamido-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetate (PubChem CID 19300448) has the molecular formula C27H26N2O6S and a molecular weight of 506.58 g/mol. Its IUPAC name is methyl 2-[3-[[(E)-2-benzamido-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[3-[[(E)-2-benzamido-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetate
PubChem CID19300448
Molecular FormulaC27H26N2O6S
Molecular Weight506.58 g/mol
Exact Mass506.15
IUPAC Namemethyl 2-[3-[[(E)-2-benzamido-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetate
SMILESCOC(=O)CSc1cccc(NC(=O)/C(=C\c2ccc(OC)c(OC)c2)NC(=O)c2ccccc2)c1
InChIInChI=1S/C27H26N2O6S/c1-33-23-13-12-18(15-24(23)34-2)14-22(29-26(31)19-8-5-4-6-9-19)27(32)28-20-10-7-11-21(16-20)36-17-25(30)35-3/h4-16H,17H2,1-3H3,(H,28,32)(H,29,31)/b22-14+
InChIKeyYURLREYEHHLLJL-HYARGMPZSA-N
XLogP4.38
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.58
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-[3-[[(E)-2-benzamido-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetate with MolForge

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Related Compounds

methyl 2-[3-[[(E)-2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetate
CID 19300494
methyl 2-[3-[[(E)-2-benzamido-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetate
CID 19300884
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)-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-(3,5-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19308281
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)-3-[3-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]sulfanylanilino]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19308317
N-[(Z)-1-(3,4-dimethoxyphenyl)-3-[3-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19301286
N-[(E)-1-(3,4-dimethoxyphenyl)-3-[3-[(2-fluorophenyl)methylsulfanyl]anilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19300464
N-[(E)-3-[3-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanylanilino]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19308269
N-[3-(3-acetylanilino)-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 1118396
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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[[(E)-2-benzamido-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetate?
The IUPAC name of methyl 2-[3-[[(E)-2-benzamido-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetate (CID 19300448) is methyl 2-[3-[[(E)-2-benzamido-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetate.
What is the SMILES notation for methyl 2-[3-[[(E)-2-benzamido-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetate?
The canonical SMILES for methyl 2-[3-[[(E)-2-benzamido-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetate is COC(=O)CSc1cccc(NC(=O)/C(=C\c2ccc(OC)c(OC)c2)NC(=O)c2ccccc2)c1.
What is the InChIKey of methyl 2-[3-[[(E)-2-benzamido-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetate?
The InChIKey is YURLREYEHHLLJL-HYARGMPZSA-N. The full InChI is InChI=1S/C27H26N2O6S/c1-33-23-13-12-18(15-24(23)34-2)14-22(29-26(31)19-8-5-4-6-9-19)27(32)28-20-10-7-11-21(16-20)36-17-25(30)35-3/h4-16H,17H2,1-3H3,(H,28,32)(H,29,31)/b22-14+.
What are the key properties of methyl 2-[3-[[(E)-2-benzamido-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetate?
methyl 2-[3-[[(E)-2-benzamido-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetate has a molecular weight of 506.58 g/mol, XLogP of 4.38, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[[(E)-2-benzamido-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetate is sourced from PubChem (CID 19300448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).