[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate

C21H23NO3S — CID 16509397

IUPAC[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
SMILESO=C(COC(=O)c1cc2c(s1)CCCCC2)Nc1ccc2c(c1)CCC2
InChIInChI=1S/C21H23NO3S/c23-20(22-17-10-9-14-6-4-7-15(14)11-17)13-25-21(24)19-12-16-5-2-1-3-8-18(16)26-19/h9-12H,1-8,13H2,(H,22,23)
InChIKeyYZHCRNKOOFHKML-UHFFFAOYSA-N
MW369.49 g/mol
LogP4.30
Rot. Bonds4

About [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate

[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate (PubChem CID 16509397) has the molecular formula C21H23NO3S and a molecular weight of 369.49 g/mol. Its IUPAC name is [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
PubChem CID16509397
Molecular FormulaC21H23NO3S
Molecular Weight369.49 g/mol
Exact Mass369.14
IUPAC Name[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
SMILESO=C(COC(=O)c1cc2c(s1)CCCCC2)Nc1ccc2c(c1)CCC2
InChIInChI=1S/C21H23NO3S/c23-20(22-17-10-9-14-6-4-7-15(14)11-17)13-25-21(24)19-12-16-5-2-1-3-8-18(16)26-19/h9-12H,1-8,13H2,(H,22,23)
InChIKeyYZHCRNKOOFHKML-UHFFFAOYSA-N
XLogP4.30
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(3,4-dimethylanilino)-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 7352086
[2-(4-methylanilino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 2414670
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 7650080
[2-(4-methoxycarbonylanilino)-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 7291972
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 7158864
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 3662189
[2-oxo-2-(4-propan-2-ylanilino)ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7238591
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 4590438
[2-oxo-2-(4-phenoxyanilino)ethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 7238979
[2-(3-cyanoanilino)-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 7650045
[2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 7352121
[2-(3-methylsulfanylanilino)-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 7238986

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate?
The IUPAC name of [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate (CID 16509397) is [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate.
What is the SMILES notation for [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate?
The canonical SMILES for [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate is O=C(COC(=O)c1cc2c(s1)CCCCC2)Nc1ccc2c(c1)CCC2.
What is the InChIKey of [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate?
The InChIKey is YZHCRNKOOFHKML-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO3S/c23-20(22-17-10-9-14-6-4-7-15(14)11-17)13-25-21(24)19-12-16-5-2-1-3-8-18(16)26-19/h9-12H,1-8,13H2,(H,22,23).
What are the key properties of [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate?
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate has a molecular weight of 369.49 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate is sourced from PubChem (CID 16509397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).