ethyl 2-[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]-1-benzothiophene-3-carboxylate

C23H23NO6S — CID 74908187

IUPACethyl 2-[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C=Cc2cc(OC)c(OC)c(OC)c2)sc2ccccc12
InChIInChI=1S/C23H23NO6S/c1-5-30-23(26)20-15-8-6-7-9-18(15)31-22(20)24-19(25)11-10-14-12-16(27-2)21(29-4)17(13-14)28-3/h6-13H,5H2,1-4H3,(H,24,25)
InChIKeyDJRFKEYPFMGYTN-UHFFFAOYSA-N
MW441.51 g/mol
LogP4.76
Rot. Bonds8

About ethyl 2-[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]-1-benzothiophene-3-carboxylate

ethyl 2-[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]-1-benzothiophene-3-carboxylate (PubChem CID 74908187) has the molecular formula C23H23NO6S and a molecular weight of 441.51 g/mol. Its IUPAC name is ethyl 2-[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]-1-benzothiophene-3-carboxylate
PubChem CID74908187
Molecular FormulaC23H23NO6S
Molecular Weight441.51 g/mol
Exact Mass441.12
IUPAC Nameethyl 2-[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C=Cc2cc(OC)c(OC)c(OC)c2)sc2ccccc12
InChIInChI=1S/C23H23NO6S/c1-5-30-23(26)20-15-8-6-7-9-18(15)31-22(20)24-19(25)11-10-14-12-16(27-2)21(29-4)17(13-14)28-3/h6-13H,5H2,1-4H3,(H,24,25)
InChIKeyDJRFKEYPFMGYTN-UHFFFAOYSA-N
XLogP4.76
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[[(E)-3-phenylprop-2-enoyl]amino]-1-benzothiophene-3-carboxylate
CID 6278786
ethyl 2-[3-(4-fluorophenyl)prop-2-enoylamino]-1-benzothiophene-3-carboxylate
CID 4173539
ethyl 2-[[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]amino]-1-benzothiophene-3-carboxylate
CID 6075714
ethyl 4-methyl-5-(methylcarbamoyl)-2-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate
CID 27907554
ethyl 3-[[(Z)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]-1-benzofuran-2-carboxylate
CID 16814961
butyl 2-[3-(3-chlorophenyl)prop-2-enoylamino]-1-benzothiophene-3-carboxylate
CID 3408112
butyl 2-[3-(4-fluorophenyl)prop-2-enoylamino]-1-benzothiophene-3-carboxylate
CID 5083814
ethyl 4-acetyl-5-methyl-2-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]furan-3-carboxylate
CID 108763592
(E)-N-benzo[e][1,3]benzothiazol-2-yl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 26118277
ethyl 4,5-dimethyl-2-[[2-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyloxy]acetyl]amino]thiophene-3-carboxylate
CID 3667094
methyl 2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-1-benzothiophene-3-carboxylate
CID 7673149
ethyl 2-[[2-(benzenesulfonyl)acetyl]amino]-1-benzothiophene-3-carboxylate
CID 7673259

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]-1-benzothiophene-3-carboxylate (CID 74908187) is ethyl 2-[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C=Cc2cc(OC)c(OC)c(OC)c2)sc2ccccc12.
What is the InChIKey of ethyl 2-[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]-1-benzothiophene-3-carboxylate?
The InChIKey is DJRFKEYPFMGYTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO6S/c1-5-30-23(26)20-15-8-6-7-9-18(15)31-22(20)24-19(25)11-10-14-12-16(27-2)21(29-4)17(13-14)28-3/h6-13H,5H2,1-4H3,(H,24,25).
What are the key properties of ethyl 2-[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]-1-benzothiophene-3-carboxylate?
ethyl 2-[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]-1-benzothiophene-3-carboxylate has a molecular weight of 441.51 g/mol, XLogP of 4.76, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 74908187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).