N-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide

C18H19ClN2O3S2 — CID 3476722

IUPACN-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
SMILESO=C(Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl)c1cc2c(s1)CCC2
InChIInChI=1S/C18H19ClN2O3S2/c19-14-7-6-13(26(23,24)21-8-1-2-9-21)11-15(14)20-18(22)17-10-12-4-3-5-16(12)25-17/h6-7,10-11H,1-5,8-9H2,(H,20,22)
InChIKeyUKWQIUJVFNZTKU-UHFFFAOYSA-N
MW410.95 g/mol
LogP3.93
Rot. Bonds4

About N-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide

N-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide (PubChem CID 3476722) has the molecular formula C18H19ClN2O3S2 and a molecular weight of 410.95 g/mol. Its IUPAC name is N-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
PubChem CID3476722
Molecular FormulaC18H19ClN2O3S2
Molecular Weight410.95 g/mol
Exact Mass410.05
IUPAC NameN-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
SMILESO=C(Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl)c1cc2c(s1)CCC2
InChIInChI=1S/C18H19ClN2O3S2/c19-14-7-6-13(26(23,24)21-8-1-2-9-21)11-15(14)20-18(22)17-10-12-4-3-5-16(12)25-17/h6-7,10-11H,1-5,8-9H2,(H,20,22)
InChIKeyUKWQIUJVFNZTKU-UHFFFAOYSA-N
XLogP3.93
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.95
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-piperidin-1-ylsulfonylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 7926337
N-(5-bromo-2-chlorophenyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 62908077
N-(3-piperidin-1-ylsulfonylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 7926236
N-(2-morpholin-4-yl-5-morpholin-4-ylsulfonylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 4084205
N-(5-bromo-2-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 63531172
N'-[3-(azepan-1-ylsulfonyl)-4-chlorobenzoyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbohydrazide
CID 26872807
N-(2-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 7947687
N'-(3-piperidin-1-ylsulfonylbenzoyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide
CID 26778436
N-(5-morpholin-4-ylsulfonyl-2-propan-2-yloxyphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 4789512
N'-[3-[4-(azepan-1-ylsulfonyl)phenyl]propanoyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbohydrazide
CID 27684358
N-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)pyridine-4-carboxamide
CID 4651643
[2-(2-methoxy-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 16505614

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide?
The IUPAC name of N-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide (CID 3476722) is N-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide.
What is the SMILES notation for N-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide?
The canonical SMILES for N-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide is O=C(Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl)c1cc2c(s1)CCC2.
What is the InChIKey of N-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide?
The InChIKey is UKWQIUJVFNZTKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O3S2/c19-14-7-6-13(26(23,24)21-8-1-2-9-21)11-15(14)20-18(22)17-10-12-4-3-5-16(12)25-17/h6-7,10-11H,1-5,8-9H2,(H,20,22).
What are the key properties of N-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide?
N-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide has a molecular weight of 410.95 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide is sourced from PubChem (CID 3476722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).