[2-[3-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

C21H22N2O4S — CID 24567536

IUPAC[2-[3-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
SMILESO=C(COC(=O)c1cc2c(s1)CCCC2)Nc1cccc(C(=O)NC2CC2)c1
InChIInChI=1S/C21H22N2O4S/c24-19(12-27-21(26)18-11-13-4-1-2-7-17(13)28-18)22-16-6-3-5-14(10-16)20(25)23-15-8-9-15/h3,5-6,10-11,15H,1-2,4,7-9,12H2,(H,22,24)(H,23,25)
InChIKeyMRDWPTNYRCHGPQ-UHFFFAOYSA-N
MW398.48 g/mol
LogP3.31
Rot. Bonds6

About [2-[3-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

[2-[3-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (PubChem CID 24567536) has the molecular formula C21H22N2O4S and a molecular weight of 398.48 g/mol. Its IUPAC name is [2-[3-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[3-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
PubChem CID24567536
Molecular FormulaC21H22N2O4S
Molecular Weight398.48 g/mol
Exact Mass398.13
IUPAC Name[2-[3-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
SMILESO=C(COC(=O)c1cc2c(s1)CCCC2)Nc1cccc(C(=O)NC2CC2)c1
InChIInChI=1S/C21H22N2O4S/c24-19(12-27-21(26)18-11-13-4-1-2-7-17(13)28-18)22-16-6-3-5-14(10-16)20(25)23-15-8-9-15/h3,5-6,10-11,15H,1-2,4,7-9,12H2,(H,22,24)(H,23,25)
InChIKeyMRDWPTNYRCHGPQ-UHFFFAOYSA-N
XLogP3.31
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-[3-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate with MolForge

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Related Compounds

N-[3-(cyclopropylcarbamoyl)phenyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 26993790
[2-(3-cyanoanilino)-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 7650045
[2-(3,4-dimethylanilino)-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 7352086
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 16509397
[2-(3-acetylanilino)-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 16515803
[2-(3-methylsulfanylanilino)-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 7238986
[2-(4-methylanilino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 2414670
[2-[3-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 2,4,6-trimethylbenzoate
CID 42039111
[2-[3-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylate
CID 16578890
[2-(4-methoxycarbonylanilino)-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 7291972
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 7351987
[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-[3-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The IUPAC name of [2-[3-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (CID 24567536) is [2-[3-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-[3-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-[3-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is O=C(COC(=O)c1cc2c(s1)CCCC2)Nc1cccc(C(=O)NC2CC2)c1.
What is the InChIKey of [2-[3-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The InChIKey is MRDWPTNYRCHGPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4S/c24-19(12-27-21(26)18-11-13-4-1-2-7-17(13)28-18)22-16-6-3-5-14(10-16)20(25)23-15-8-9-15/h3,5-6,10-11,15H,1-2,4,7-9,12H2,(H,22,24)(H,23,25).
What are the key properties of [2-[3-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
[2-[3-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate has a molecular weight of 398.48 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 24567536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).