methyl 3-[[(E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoyl]amino]thiophene-2-carboxylate

C18H17NO6S — CID 70427218

IUPACmethyl 3-[[(E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)/C=C/c1ccc(OC(C)=O)c(OC)c1
InChIInChI=1S/C18H17NO6S/c1-11(20)25-14-6-4-12(10-15(14)23-2)5-7-16(21)19-13-8-9-26-17(13)18(22)24-3/h4-10H,1-3H3,(H,19,21)/b7-5+
InChIKeyJNLHVWOGQMDCMQ-FNORWQNLSA-N
MW375.40 g/mol
LogP3.12
Rot. Bonds6

About methyl 3-[[(E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoyl]amino]thiophene-2-carboxylate

methyl 3-[[(E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoyl]amino]thiophene-2-carboxylate (PubChem CID 70427218) has the molecular formula C18H17NO6S and a molecular weight of 375.40 g/mol. Its IUPAC name is methyl 3-[[(E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[(E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoyl]amino]thiophene-2-carboxylate
PubChem CID70427218
Molecular FormulaC18H17NO6S
Molecular Weight375.40 g/mol
Exact Mass375.08
IUPAC Namemethyl 3-[[(E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)/C=C/c1ccc(OC(C)=O)c(OC)c1
InChIInChI=1S/C18H17NO6S/c1-11(20)25-14-6-4-12(10-15(14)23-2)5-7-16(21)19-13-8-9-26-17(13)18(22)24-3/h4-10H,1-3H3,(H,19,21)/b7-5+
InChIKeyJNLHVWOGQMDCMQ-FNORWQNLSA-N
XLogP3.12
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.40
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]thiophene-2-carboxylate
CID 43408056
methyl 3-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]amino]thiophene-2-carboxylate
CID 36670448
methyl 3-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]thiophene-2-carboxylate
CID 27805275
[2-methoxy-4-[(E)-3-oxo-3-(4-sulfanylanilino)prop-1-enyl]phenyl] acetate
CID 129252363
[4-[(E)-3-chloro-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate
CID 10858041
methyl 3-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]thiophene-2-carboxylate
CID 43013639
N-(2,4-dimethoxyphenyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 732460
dimethyl 5-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 1222857
3-[3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoylamino]benzoic acid
CID 154343618
methyl 5-bromo-2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]benzoate
CID 5090353
[5-[(E)-3-(3-chloro-2-methoxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate
CID 67340370
dimethyl 5-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzene-1,3-dicarboxylate
CID 1328960

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoyl]amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[(E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoyl]amino]thiophene-2-carboxylate (CID 70427218) is methyl 3-[[(E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[(E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoyl]amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[(E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoyl]amino]thiophene-2-carboxylate is COC(=O)c1sccc1NC(=O)/C=C/c1ccc(OC(C)=O)c(OC)c1.
What is the InChIKey of methyl 3-[[(E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoyl]amino]thiophene-2-carboxylate?
The InChIKey is JNLHVWOGQMDCMQ-FNORWQNLSA-N. The full InChI is InChI=1S/C18H17NO6S/c1-11(20)25-14-6-4-12(10-15(14)23-2)5-7-16(21)19-13-8-9-26-17(13)18(22)24-3/h4-10H,1-3H3,(H,19,21)/b7-5+.
What are the key properties of methyl 3-[[(E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoyl]amino]thiophene-2-carboxylate?
methyl 3-[[(E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoyl]amino]thiophene-2-carboxylate has a molecular weight of 375.40 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 70427218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).