[2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate

C17H14ClF2NO4S — CID 16505632

IUPAC[2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
SMILESO=C(COC(=O)c1cc2c(s1)CCC2)Nc1ccc(OC(F)F)c(Cl)c1
InChIInChI=1S/C17H14ClF2NO4S/c18-11-7-10(4-5-12(11)25-17(19)20)21-15(22)8-24-16(23)14-6-9-2-1-3-13(9)26-14/h4-7,17H,1-3,8H2,(H,21,22)
InChIKeyKKDSQPXNIBWGNP-UHFFFAOYSA-N
MW401.82 g/mol
LogP4.29
Rot. Bonds6

About [2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate

[2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate (PubChem CID 16505632) has the molecular formula C17H14ClF2NO4S and a molecular weight of 401.82 g/mol. Its IUPAC name is [2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
PubChem CID16505632
Molecular FormulaC17H14ClF2NO4S
Molecular Weight401.82 g/mol
Exact Mass401.03
IUPAC Name[2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
SMILESO=C(COC(=O)c1cc2c(s1)CCC2)Nc1ccc(OC(F)F)c(Cl)c1
InChIInChI=1S/C17H14ClF2NO4S/c18-11-7-10(4-5-12(11)25-17(19)20)21-15(22)8-24-16(23)14-6-9-2-1-3-13(9)26-14/h4-7,17H,1-3,8H2,(H,21,22)
InChIKeyKKDSQPXNIBWGNP-UHFFFAOYSA-N
XLogP4.29
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.82
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate with MolForge

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Related Compounds

[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 16509397
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 7650080
[2-oxo-2-(4-propan-2-ylanilino)ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7238591
[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
N-[3-chloro-4-(difluoromethoxy)phenyl]-2-(2,3-dihydro-1H-inden-5-yloxy)acetamide
CID 7942948
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 3662189
[2-(3,4-dimethylanilino)-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 7352086
[2-oxo-2-(4-phenoxyanilino)ethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 7238979
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 4590438
[2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 16528284
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 7158864

Frequently Asked Questions

What is the IUPAC name of [2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate?
The IUPAC name of [2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate (CID 16505632) is [2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate.
What is the SMILES notation for [2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate?
The canonical SMILES for [2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate is O=C(COC(=O)c1cc2c(s1)CCC2)Nc1ccc(OC(F)F)c(Cl)c1.
What is the InChIKey of [2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate?
The InChIKey is KKDSQPXNIBWGNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF2NO4S/c18-11-7-10(4-5-12(11)25-17(19)20)21-15(22)8-24-16(23)14-6-9-2-1-3-13(9)26-14/h4-7,17H,1-3,8H2,(H,21,22).
What are the key properties of [2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate?
[2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate has a molecular weight of 401.82 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate is sourced from PubChem (CID 16505632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).