(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

C18H23NO3S — CID 120683685

IUPAC(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
SMILESCC1CCc2sc(C(=O)N3C[C@@H]4CCC[C@@]4(C(=O)O)C3)cc2C1
InChIInChI=1S/C18H23NO3S/c1-11-4-5-14-12(7-11)8-15(23-14)16(20)19-9-13-3-2-6-18(13,10-19)17(21)22/h8,11,13H,2-7,9-10H2,1H3,(H,21,22)/t11?,13-,18+/m0/s1
InChIKeyAYUITKBIIAAQEH-TYLHFBCGSA-N
MW333.45 g/mol
LogP3.20
Rot. Bonds2

About (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

(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 (PubChem CID 120683685) has the molecular formula C18H23NO3S and a molecular weight of 333.45 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID120683685
Molecular FormulaC18H23NO3S
Molecular Weight333.45 g/mol
Exact Mass333.14
IUPAC Name(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
SMILESCC1CCc2sc(C(=O)N3C[C@@H]4CCC[C@@]4(C(=O)O)C3)cc2C1
InChIInChI=1S/C18H23NO3S/c1-11-4-5-14-12(7-11)8-15(23-14)16(20)19-9-13-3-2-6-18(13,10-19)17(21)22/h8,11,13H,2-7,9-10H2,1H3,(H,21,22)/t11?,13-,18+/m0/s1
InChIKeyAYUITKBIIAAQEH-TYLHFBCGSA-N
XLogP3.20
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.45
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (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 with MolForge

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Related Compounds

(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
3-methyl-1-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)pyrrolidine-3-carboxylic acid
CID 63146830
(4-methylpiperazin-1-yl)-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 17250068
(3-hydroxypiperidin-1-yl)-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 43391538
(3-aminopiperidin-1-yl)-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 119377929
[4-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]piperazin-1-yl]-phenylmethanone
CID 2562324
[(3R)-3-aminopyrrolidin-1-yl]-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 119409932
(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
2-[1-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)pyrrolidin-2-yl]acetic acid
CID 61372450
[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 66260510
2-cyclopentyl-1-[4-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 43057752
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1CCc2sc(C(=O)N3C[C@@H]4CCC[C@@]4(C(=O)O)C3)cc2C1.
What is the InChIKey of (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?
The InChIKey is AYUITKBIIAAQEH-TYLHFBCGSA-N. The full InChI is InChI=1S/C18H23NO3S/c1-11-4-5-14-12(7-11)8-15(23-14)16(20)19-9-13-3-2-6-18(13,10-19)17(21)22/h8,11,13H,2-7,9-10H2,1H3,(H,21,22)/t11?,13-,18+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 333.45 g/mol, XLogP of 3.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 120683685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).