(3aS,6aR)-2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

C17H21NO3S — CID 120683731

IUPAC(3aS,6aR)-2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESO=C(c1cc2c(s1)CCCC2)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C17H21NO3S/c19-15(14-8-11-4-1-2-6-13(11)22-14)18-9-12-5-3-7-17(12,10-18)16(20)21/h8,12H,1-7,9-10H2,(H,20,21)/t12-,17+/m0/s1
InChIKeyYBGKXYBLNQXBDH-YVEFUNNKSA-N
MW319.43 g/mol
LogP2.95
Rot. Bonds2

About (3aS,6aR)-2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

(3aS,6aR)-2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 120683731) has the molecular formula C17H21NO3S and a molecular weight of 319.43 g/mol. Its IUPAC name is (3aS,6aR)-2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID120683731
Molecular FormulaC17H21NO3S
Molecular Weight319.43 g/mol
Exact Mass319.12
IUPAC Name(3aS,6aR)-2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESO=C(c1cc2c(s1)CCCC2)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C17H21NO3S/c19-15(14-8-11-4-1-2-6-13(11)22-14)18-9-12-5-3-7-17(12,10-18)16(20)21/h8,12H,1-7,9-10H2,(H,20,21)/t12-,17+/m0/s1
InChIKeyYBGKXYBLNQXBDH-YVEFUNNKSA-N
XLogP2.95
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aS,6aR)-2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid with MolForge

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Related Compounds

(3aS,6aR)-2-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683685
(3aS,7aS)-2-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627226
1-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)-4-hydroxypiperidine-4-carboxylic acid
CID 119250756
(3aS,6aR)-2-(3-iodobenzoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120684033
4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl-(3-methylpyrrolidin-1-yl)methanone
CID 86877317
(3aS,6aR)-2-(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683199
(4-aminopiperidin-1-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 43556243
[(3R)-3-aminopyrrolidin-1-yl]-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone
CID 81469860
(3aS,6aR)-2-(4-bromo-2,6-difluorobenzoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682957
6-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119175427
(3aS,6aR)-2-(1,2,5-thiadiazole-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120681891
(4-aminopiperidin-1-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone;hydrochloride
CID 119376648

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 120683731) is (3aS,6aR)-2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is O=C(c1cc2c(s1)CCCC2)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1.
What is the InChIKey of (3aS,6aR)-2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is YBGKXYBLNQXBDH-YVEFUNNKSA-N. The full InChI is InChI=1S/C17H21NO3S/c19-15(14-8-11-4-1-2-6-13(11)22-14)18-9-12-5-3-7-17(12,10-18)16(20)21/h8,12H,1-7,9-10H2,(H,20,21)/t12-,17+/m0/s1.
What are the key properties of (3aS,6aR)-2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 319.43 g/mol, XLogP of 2.95, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 120683731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).