(2S,3aS,7aS)-1-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C17H20N2O2S2 — CID 125148477

IUPAC(2S,3aS,7aS)-1-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1Cc1csc(-c2ccsc2)n1
InChIInChI=1S/C17H20N2O2S2/c20-17(21)15-7-11-3-1-2-4-14(11)19(15)8-13-10-23-16(18-13)12-5-6-22-9-12/h5-6,9-11,14-15H,1-4,7-8H2,(H,20,21)/t11-,14-,15-/m0/s1
InChIKeyKLZJDTDTUOAAAF-CQDKDKBSSA-N
MW348.49 g/mol
LogP4.09
Rot. Bonds4

About (2S,3aS,7aS)-1-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

(2S,3aS,7aS)-1-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 125148477) has the molecular formula C17H20N2O2S2 and a molecular weight of 348.49 g/mol. Its IUPAC name is (2S,3aS,7aS)-1-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3aS,7aS)-1-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID125148477
Molecular FormulaC17H20N2O2S2
Molecular Weight348.49 g/mol
Exact Mass348.10
IUPAC Name(2S,3aS,7aS)-1-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1Cc1csc(-c2ccsc2)n1
InChIInChI=1S/C17H20N2O2S2/c20-17(21)15-7-11-3-1-2-4-14(11)19(15)8-13-10-23-16(18-13)12-5-6-22-9-12/h5-6,9-11,14-15H,1-4,7-8H2,(H,20,21)/t11-,14-,15-/m0/s1
InChIKeyKLZJDTDTUOAAAF-CQDKDKBSSA-N
XLogP4.09
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S,3aS,7aS)-1-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3aS,7aS)-1-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of (2S,3aS,7aS)-1-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 125148477) is (2S,3aS,7aS)-1-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for (2S,3aS,7aS)-1-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for (2S,3aS,7aS)-1-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is O=C(O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1Cc1csc(-c2ccsc2)n1.
What is the InChIKey of (2S,3aS,7aS)-1-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is KLZJDTDTUOAAAF-CQDKDKBSSA-N. The full InChI is InChI=1S/C17H20N2O2S2/c20-17(21)15-7-11-3-1-2-4-14(11)19(15)8-13-10-23-16(18-13)12-5-6-22-9-12/h5-6,9-11,14-15H,1-4,7-8H2,(H,20,21)/t11-,14-,15-/m0/s1.
What are the key properties of (2S,3aS,7aS)-1-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
(2S,3aS,7aS)-1-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 348.49 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,7aS)-1-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 125148477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).