(3S,3aS,6aS)-2-(1-benzothiophene-5-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid

C17H17NO3S — CID 129469893

IUPAC(3S,3aS,6aS)-2-(1-benzothiophene-5-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
SMILESO=C(O)[C@@H]1[C@H]2CCC[C@@H]2CN1C(=O)c1ccc2sccc2c1
InChIInChI=1S/C17H17NO3S/c19-16(11-4-5-14-10(8-11)6-7-22-14)18-9-12-2-1-3-13(12)15(18)17(20)21/h4-8,12-13,15H,1-3,9H2,(H,20,21)/t12-,13+,15+/m1/s1
InChIKeyDCYJMUKHTFZWLV-IPYPFGDCSA-N
MW315.39 g/mol
LogP3.23
Rot. Bonds2

About (3S,3aS,6aS)-2-(1-benzothiophene-5-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid

(3S,3aS,6aS)-2-(1-benzothiophene-5-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid (PubChem CID 129469893) has the molecular formula C17H17NO3S and a molecular weight of 315.39 g/mol. Its IUPAC name is (3S,3aS,6aS)-2-(1-benzothiophene-5-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name(3S,3aS,6aS)-2-(1-benzothiophene-5-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
PubChem CID129469893
Molecular FormulaC17H17NO3S
Molecular Weight315.39 g/mol
Exact Mass315.09
IUPAC Name(3S,3aS,6aS)-2-(1-benzothiophene-5-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
SMILESO=C(O)[C@@H]1[C@H]2CCC[C@@H]2CN1C(=O)c1ccc2sccc2c1
InChIInChI=1S/C17H17NO3S/c19-16(11-4-5-14-10(8-11)6-7-22-14)18-9-12-2-1-3-13(12)15(18)17(20)21/h4-8,12-13,15H,1-3,9H2,(H,20,21)/t12-,13+,15+/m1/s1
InChIKeyDCYJMUKHTFZWLV-IPYPFGDCSA-N
XLogP3.23
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3S,3aS,6aS)-2-(1-benzothiophene-5-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid with MolForge

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Related Compounds

2-(3-chloro-4-methylbenzoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102890307
2-(3-fluoro-4-methylbenzoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102890574
2-(3-iodobenzoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102890595
2-(4-methylsulfanylbenzoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102890424
2-(4-ethylbenzoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102890783
2-(1-methyl-2-oxopyridine-4-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102891536
2-(3-bromo-5-fluorobenzoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102890895
2-(4-methyl-1,3-thiazole-5-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102891144
2-(1H-pyrazole-5-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102890418
(3S,3aS,6aR)-2-acetyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 141323765
2-(2-amino-2-thiophen-2-ylacetyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102895715
2-(3-methylpyridine-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102891420

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aS)-2-(1-benzothiophene-5-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The IUPAC name of (3S,3aS,6aS)-2-(1-benzothiophene-5-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid (CID 129469893) is (3S,3aS,6aS)-2-(1-benzothiophene-5-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid.
What is the SMILES notation for (3S,3aS,6aS)-2-(1-benzothiophene-5-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The canonical SMILES for (3S,3aS,6aS)-2-(1-benzothiophene-5-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid is O=C(O)[C@@H]1[C@H]2CCC[C@@H]2CN1C(=O)c1ccc2sccc2c1.
What is the InChIKey of (3S,3aS,6aS)-2-(1-benzothiophene-5-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The InChIKey is DCYJMUKHTFZWLV-IPYPFGDCSA-N. The full InChI is InChI=1S/C17H17NO3S/c19-16(11-4-5-14-10(8-11)6-7-22-14)18-9-12-2-1-3-13(12)15(18)17(20)21/h4-8,12-13,15H,1-3,9H2,(H,20,21)/t12-,13+,15+/m1/s1.
What are the key properties of (3S,3aS,6aS)-2-(1-benzothiophene-5-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
(3S,3aS,6aS)-2-(1-benzothiophene-5-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid has a molecular weight of 315.39 g/mol, XLogP of 3.23, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6aS)-2-(1-benzothiophene-5-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 129469893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).