[2-(2-methoxycarbonylanilino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

C19H19NO5S — CID 2615890

IUPAC[2-(2-methoxycarbonylanilino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1ccccc1NC(=O)COC(=O)c1cc2c(s1)CCCC2
InChIInChI=1S/C19H19NO5S/c1-24-18(22)13-7-3-4-8-14(13)20-17(21)11-25-19(23)16-10-12-6-2-5-9-15(12)26-16/h3-4,7-8,10H,2,5-6,9,11H2,1H3,(H,20,21)
InChIKeyMKUXPFWHNIGQBH-UHFFFAOYSA-N
MW373.43 g/mol
LogP3.21
Rot. Bonds5

About [2-(2-methoxycarbonylanilino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

[2-(2-methoxycarbonylanilino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (PubChem CID 2615890) has the molecular formula C19H19NO5S and a molecular weight of 373.43 g/mol. Its IUPAC name is [2-(2-methoxycarbonylanilino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(2-methoxycarbonylanilino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
PubChem CID2615890
Molecular FormulaC19H19NO5S
Molecular Weight373.43 g/mol
Exact Mass373.10
IUPAC Name[2-(2-methoxycarbonylanilino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1ccccc1NC(=O)COC(=O)c1cc2c(s1)CCCC2
InChIInChI=1S/C19H19NO5S/c1-24-18(22)13-7-3-4-8-14(13)20-17(21)11-25-19(23)16-10-12-6-2-5-9-15(12)26-16/h3-4,7-8,10H,2,5-6,9,11H2,1H3,(H,20,21)
InChIKeyMKUXPFWHNIGQBH-UHFFFAOYSA-N
XLogP3.21
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-(2-methoxycarbonylanilino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate with MolForge

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Related Compounds

[2-(2-ethoxycarbonylanilino)-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 7238966
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 7650093
[2-(2-ethoxyanilino)-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 4804290
[2-(2,5-dimethylanilino)-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 7352124
[2-[(2-methoxybenzoyl)amino]-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 7649958
[2-(4-methoxycarbonylanilino)-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 7291972
[2-(4-methylanilino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 2414670
[2-oxo-2-(2,4,5-trichloroanilino)ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 4213505
[2-(2-ethoxycarbonylanilino)-2-oxoethyl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7402596
[2-(benzylamino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 2615873
[2-oxo-2-(4-phenylmethoxyanilino)ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7238592
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 7650080

Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxycarbonylanilino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The IUPAC name of [2-(2-methoxycarbonylanilino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (CID 2615890) is [2-(2-methoxycarbonylanilino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-(2-methoxycarbonylanilino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-(2-methoxycarbonylanilino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is COC(=O)c1ccccc1NC(=O)COC(=O)c1cc2c(s1)CCCC2.
What is the InChIKey of [2-(2-methoxycarbonylanilino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The InChIKey is MKUXPFWHNIGQBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO5S/c1-24-18(22)13-7-3-4-8-14(13)20-17(21)11-25-19(23)16-10-12-6-2-5-9-15(12)26-16/h3-4,7-8,10H,2,5-6,9,11H2,1H3,(H,20,21).
What are the key properties of [2-(2-methoxycarbonylanilino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
[2-(2-methoxycarbonylanilino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate has a molecular weight of 373.43 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxycarbonylanilino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 2615890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).