(2S,3aR,7aS)-1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C16H22N2O3S — CID 125149463

IUPAC(2S,3aR,7aS)-1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESO=C(CN1[C@H](C(=O)O)C[C@H]2CCCC[C@@H]21)NCc1cccs1
InChIInChI=1S/C16H22N2O3S/c19-15(17-9-12-5-3-7-22-12)10-18-13-6-2-1-4-11(13)8-14(18)16(20)21/h3,5,7,11,13-14H,1-2,4,6,8-10H2,(H,17,19)(H,20,21)/t11-,13+,14+/m1/s1
InChIKeyWGPBCXGSVRCFEW-XBFCOCLRSA-N
MW322.43 g/mol
LogP2.08
Rot. Bonds5

About (2S,3aR,7aS)-1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

(2S,3aR,7aS)-1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 125149463) has the molecular formula C16H22N2O3S and a molecular weight of 322.43 g/mol. Its IUPAC name is (2S,3aR,7aS)-1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3aR,7aS)-1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID125149463
Molecular FormulaC16H22N2O3S
Molecular Weight322.43 g/mol
Exact Mass322.14
IUPAC Name(2S,3aR,7aS)-1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESO=C(CN1[C@H](C(=O)O)C[C@H]2CCCC[C@@H]21)NCc1cccs1
InChIInChI=1S/C16H22N2O3S/c19-15(17-9-12-5-3-7-22-12)10-18-13-6-2-1-4-11(13)8-14(18)16(20)21/h3,5,7,11,13-14H,1-2,4,6,8-10H2,(H,17,19)(H,20,21)/t11-,13+,14+/m1/s1
InChIKeyWGPBCXGSVRCFEW-XBFCOCLRSA-N
XLogP2.08
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S,3aR,7aS)-1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid with MolForge

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Related Compounds

(2S,3aR,7aR)-1-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125144172
(2S,3aR,7aR)-1-[2-(cyclopropylmethylamino)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124778260
(2S,3aS,7aS)-1-[2-oxo-2-(3-phenylpropylamino)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125147742
(2S,3aR,7aR)-1-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125143906
(2S,3aR,7aR)-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124833553
(2S,3aS,7aS)-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124678314
methyl (2S,3aR,7aR)-1-(2-thiophen-2-ylethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 124793345
2-(2-formylpiperidin-1-yl)-N-(thiophen-2-ylmethyl)acetamide
CID 62656444
1-[2-[ethyl-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]amino]-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 119909479
2,2-dimethyl-N-[(1R,5R)-9-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-9-azabicyclo[3.3.1]nonan-3-yl]propanamide
CID 98111261
2-[4-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]piperazin-1-yl]acetic acid
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2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 27068240

Frequently Asked Questions

What is the IUPAC name of (2S,3aR,7aS)-1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of (2S,3aR,7aS)-1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 125149463) is (2S,3aR,7aS)-1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for (2S,3aR,7aS)-1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for (2S,3aR,7aS)-1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is O=C(CN1[C@H](C(=O)O)C[C@H]2CCCC[C@@H]21)NCc1cccs1.
What is the InChIKey of (2S,3aR,7aS)-1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is WGPBCXGSVRCFEW-XBFCOCLRSA-N. The full InChI is InChI=1S/C16H22N2O3S/c19-15(17-9-12-5-3-7-22-12)10-18-13-6-2-1-4-11(13)8-14(18)16(20)21/h3,5,7,11,13-14H,1-2,4,6,8-10H2,(H,17,19)(H,20,21)/t11-,13+,14+/m1/s1.
What are the key properties of (2S,3aR,7aS)-1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
(2S,3aR,7aS)-1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 322.43 g/mol, XLogP of 2.08, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aR,7aS)-1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 125149463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).