(2R,6aR)-1-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid

C16H18N2O4S3 — CID 70917177

IUPAC(2R,6aR)-1-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid
SMILESCc1nc(-c2ccc(S(=O)(=O)N3[C@@H](C(=O)O)CC4CCC[C@H]43)s2)cs1
InChIInChI=1S/C16H18N2O4S3/c1-9-17-11(8-23-9)14-5-6-15(24-14)25(21,22)18-12-4-2-3-10(12)7-13(18)16(19)20/h5-6,8,10,12-13H,2-4,7H2,1H3,(H,19,20)/t10?,12-,13-/m1/s1
InChIKeyPVOOAIVPGYLJCU-SKVSWLLESA-N
MW398.53 g/mol
LogP3.20
Rot. Bonds4

About (2R,6aR)-1-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid

(2R,6aR)-1-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid (PubChem CID 70917177) has the molecular formula C16H18N2O4S3 and a molecular weight of 398.53 g/mol. Its IUPAC name is (2R,6aR)-1-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name(2R,6aR)-1-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid
PubChem CID70917177
Molecular FormulaC16H18N2O4S3
Molecular Weight398.53 g/mol
Exact Mass398.04
IUPAC Name(2R,6aR)-1-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid
SMILESCc1nc(-c2ccc(S(=O)(=O)N3[C@@H](C(=O)O)CC4CCC[C@H]43)s2)cs1
InChIInChI=1S/C16H18N2O4S3/c1-9-17-11(8-23-9)14-5-6-15(24-14)25(21,22)18-12-4-2-3-10(12)7-13(18)16(19)20/h5-6,8,10,12-13H,2-4,7H2,1H3,(H,19,20)/t10?,12-,13-/m1/s1
InChIKeyPVOOAIVPGYLJCU-SKVSWLLESA-N
XLogP3.20
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R,6aR)-1-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid with MolForge

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Related Compounds

7-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 122072267
(2R,3R)-2-methyl-1-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonylpiperidine-3-carboxylic acid
CID 122105266
N-methyl-1-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonylpiperidin-4-amine
CID 119980061
ethyl 1-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonylpiperidine-4-carboxylate
CID 2795657
N-methyl-1-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonylpiperidin-3-amine;hydrochloride
CID 120714634
N-[[1-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride
CID 119990493
(2R,4R)-2-methyl-1-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonylpiperidin-4-amine
CID 125420054
(3S,4R)-4-hydroxy-1-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonyl-3-propylpiperidine-3-carboxylic acid
CID 135111095
1-(1,4-dimethylpyrazol-5-yl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 120968882
1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 60910818
(2S,3aR,7aS)-1-[5-(2-methyl-1,3-thiazol-4-yl)furan-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124696364
2-methyl-4-[5-[2-(1H-pyrazol-5-yl)piperidin-1-yl]sulfonylthiophen-2-yl]-1,3-thiazole
CID 166193962

Frequently Asked Questions

What is the IUPAC name of (2R,6aR)-1-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid?
The IUPAC name of (2R,6aR)-1-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid (CID 70917177) is (2R,6aR)-1-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid.
What is the SMILES notation for (2R,6aR)-1-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid?
The canonical SMILES for (2R,6aR)-1-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid is Cc1nc(-c2ccc(S(=O)(=O)N3[C@@H](C(=O)O)CC4CCC[C@H]43)s2)cs1.
What is the InChIKey of (2R,6aR)-1-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid?
The InChIKey is PVOOAIVPGYLJCU-SKVSWLLESA-N. The full InChI is InChI=1S/C16H18N2O4S3/c1-9-17-11(8-23-9)14-5-6-15(24-14)25(21,22)18-12-4-2-3-10(12)7-13(18)16(19)20/h5-6,8,10,12-13H,2-4,7H2,1H3,(H,19,20)/t10?,12-,13-/m1/s1.
What are the key properties of (2R,6aR)-1-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid?
(2R,6aR)-1-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid has a molecular weight of 398.53 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6aR)-1-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid is sourced from PubChem (CID 70917177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).