ethyl (E)-4-[3-[[(E)-2-benzamido-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbut-2-enoate

C30H30N2O6S — CID 19300405

IUPACethyl (E)-4-[3-[[(E)-2-benzamido-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbut-2-enoate
SMILESCCOC(=O)/C=C/CSc1cccc(NC(=O)/C(=C\c2ccc(OC)cc2OC)NC(=O)c2ccccc2)c1
InChIInChI=1S/C30H30N2O6S/c1-4-38-28(33)14-9-17-39-25-13-8-12-23(19-25)31-30(35)26(32-29(34)21-10-6-5-7-11-21)18-22-15-16-24(36-2)20-27(22)37-3/h5-16,18-20H,4,17H2,1-3H3,(H,31,35)(H,32,34)/b14-9+,26-18+
InChIKeyRYFOFDYRHZJDBH-GTWLMMJMSA-N
MW546.65 g/mol
LogP5.32
Rot. Bonds12

About ethyl (E)-4-[3-[[(E)-2-benzamido-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbut-2-enoate

ethyl (E)-4-[3-[[(E)-2-benzamido-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbut-2-enoate (PubChem CID 19300405) has the molecular formula C30H30N2O6S and a molecular weight of 546.65 g/mol. Its IUPAC name is ethyl (E)-4-[3-[[(E)-2-benzamido-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[3-[[(E)-2-benzamido-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbut-2-enoate
PubChem CID19300405
Molecular FormulaC30H30N2O6S
Molecular Weight546.65 g/mol
Exact Mass546.18
IUPAC Nameethyl (E)-4-[3-[[(E)-2-benzamido-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbut-2-enoate
SMILESCCOC(=O)/C=C/CSc1cccc(NC(=O)/C(=C\c2ccc(OC)cc2OC)NC(=O)c2ccccc2)c1
InChIInChI=1S/C30H30N2O6S/c1-4-38-28(33)14-9-17-39-25-13-8-12-23(19-25)31-30(35)26(32-29(34)21-10-6-5-7-11-21)18-22-15-16-24(36-2)20-27(22)37-3/h5-16,18-20H,4,17H2,1-3H3,(H,31,35)(H,32,34)/b14-9+,26-18+
InChIKeyRYFOFDYRHZJDBH-GTWLMMJMSA-N
XLogP5.32
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.65
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-4-[3-[[(E)-2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]phenyl]sulfanylbut-2-enoate
CID 19300657
N-[(E)-1-(2,4-dimethoxyphenyl)-3-[3-[(2-fluorophenyl)methylsulfanyl]anilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19300418
N-[(E)-3-[3-[2-(4-acetylanilino)-2-oxoethyl]sulfanylanilino]-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19307715
ethyl 2-[3-[[(E)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetate
CID 19300518
N-[(Z)-3-[3-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanylanilino]-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19301808
N-[(E)-1-(2,4-dimethoxyphenyl)-3-[3-[1-(3,4-dimethylanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19307776
N-[(E)-1-(2,4-dimethoxyphenyl)-3-[3-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19319614
N-[(E)-1-(2,4-dimethoxyphenyl)-3-[3-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]anilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19300420
N-[(E)-1-(2,5-dimethoxyphenyl)-3-[3-[2-(3-methylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19307996
N-[(E)-1-(2,4-dimethoxyphenyl)-3-[3-[2-(2-ethyl-6-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19307870
N-[(E)-1-(2,4-dimethoxyphenyl)-3-oxo-3-[3-[(1-phenyltetrazol-5-yl)methylsulfanyl]anilino]prop-1-en-2-yl]benzamide
CID 19300421
N-[(E)-1-(2,4-dimethoxyphenyl)-3-oxo-3-[3-[1-oxo-1-(N-phenylanilino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19300413

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-[3-[[(E)-2-benzamido-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbut-2-enoate?
The IUPAC name of ethyl (E)-4-[3-[[(E)-2-benzamido-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbut-2-enoate (CID 19300405) is ethyl (E)-4-[3-[[(E)-2-benzamido-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbut-2-enoate.
What is the SMILES notation for ethyl (E)-4-[3-[[(E)-2-benzamido-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbut-2-enoate?
The canonical SMILES for ethyl (E)-4-[3-[[(E)-2-benzamido-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbut-2-enoate is CCOC(=O)/C=C/CSc1cccc(NC(=O)/C(=C\c2ccc(OC)cc2OC)NC(=O)c2ccccc2)c1.
What is the InChIKey of ethyl (E)-4-[3-[[(E)-2-benzamido-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbut-2-enoate?
The InChIKey is RYFOFDYRHZJDBH-GTWLMMJMSA-N. The full InChI is InChI=1S/C30H30N2O6S/c1-4-38-28(33)14-9-17-39-25-13-8-12-23(19-25)31-30(35)26(32-29(34)21-10-6-5-7-11-21)18-22-15-16-24(36-2)20-27(22)37-3/h5-16,18-20H,4,17H2,1-3H3,(H,31,35)(H,32,34)/b14-9+,26-18+.
What are the key properties of ethyl (E)-4-[3-[[(E)-2-benzamido-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbut-2-enoate?
ethyl (E)-4-[3-[[(E)-2-benzamido-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbut-2-enoate has a molecular weight of 546.65 g/mol, XLogP of 5.32, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[3-[[(E)-2-benzamido-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbut-2-enoate is sourced from PubChem (CID 19300405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).