(2S,3aS,7aR)-1-[2-(2-methoxyphenyl)-1,3-thiazole-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C20H22N2O4S — CID 125153216

IUPAC(2S,3aS,7aR)-1-[2-(2-methoxyphenyl)-1,3-thiazole-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCOc1ccccc1-c1nc(C(=O)N2[C@@H]3CCCC[C@H]3C[C@H]2C(=O)O)cs1
InChIInChI=1S/C20H22N2O4S/c1-26-17-9-5-3-7-13(17)18-21-14(11-27-18)19(23)22-15-8-4-2-6-12(15)10-16(22)20(24)25/h3,5,7,9,11-12,15-16H,2,4,6,8,10H2,1H3,(H,24,25)/t12-,15+,16-/m0/s1
InChIKeySVIXGQLHERTGRJ-MAZHCROVSA-N
MW386.47 g/mol
LogP3.68
Rot. Bonds4

About (2S,3aS,7aR)-1-[2-(2-methoxyphenyl)-1,3-thiazole-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

(2S,3aS,7aR)-1-[2-(2-methoxyphenyl)-1,3-thiazole-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 125153216) has the molecular formula C20H22N2O4S and a molecular weight of 386.47 g/mol. Its IUPAC name is (2S,3aS,7aR)-1-[2-(2-methoxyphenyl)-1,3-thiazole-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3aS,7aR)-1-[2-(2-methoxyphenyl)-1,3-thiazole-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID125153216
Molecular FormulaC20H22N2O4S
Molecular Weight386.47 g/mol
Exact Mass386.13
IUPAC Name(2S,3aS,7aR)-1-[2-(2-methoxyphenyl)-1,3-thiazole-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCOc1ccccc1-c1nc(C(=O)N2[C@@H]3CCCC[C@H]3C[C@H]2C(=O)O)cs1
InChIInChI=1S/C20H22N2O4S/c1-26-17-9-5-3-7-13(17)18-21-14(11-27-18)19(23)22-15-8-4-2-6-12(15)10-16(22)20(24)25/h3,5,7,9,11-12,15-16H,2,4,6,8,10H2,1H3,(H,24,25)/t12-,15+,16-/m0/s1
InChIKeySVIXGQLHERTGRJ-MAZHCROVSA-N
XLogP3.68
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S,3aS,7aR)-1-[2-(2-methoxyphenyl)-1,3-thiazole-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid with MolForge

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Related Compounds

(2S,3aR,7aS)-1-[2-(furan-3-yl)-1,3-thiazole-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 99849240
1-[2-(2-methoxyphenyl)-1,3-thiazole-4-carbonyl]piperidine-4-carboxylic acid
CID 154743864
1-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 166201112
(3R)-2-[2-(2-methoxyphenyl)-1,3-thiazole-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 124685059
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methanone;3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methanone;ethane
CID 143507147
1-(6-methylpyridine-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 16791558
(4-cyclopropyl-1,4-diazepan-1-yl)-[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methanone
CID 49074984
(2S,3aS,7aS)-1-(1-cyclopentylpyrazole-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124701207
3-[(3S)-1-[2-(2-methoxyphenyl)-1,3-thiazole-4-carbonyl]piperidin-3-yl]propanoic acid
CID 124688636
(2S,3aS,7aR)-1-(1-methylpyrrole-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124725897
2-(2-methoxyphenyl)-N-[(2-phenylcyclopropyl)methyl]-1,3-thiazole-4-carboxamide
CID 86934431
(2S,3aS,7aS)-1-(2-methylpyrimidine-4-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125150994

Frequently Asked Questions

What is the IUPAC name of (2S,3aS,7aR)-1-[2-(2-methoxyphenyl)-1,3-thiazole-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of (2S,3aS,7aR)-1-[2-(2-methoxyphenyl)-1,3-thiazole-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 125153216) is (2S,3aS,7aR)-1-[2-(2-methoxyphenyl)-1,3-thiazole-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for (2S,3aS,7aR)-1-[2-(2-methoxyphenyl)-1,3-thiazole-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for (2S,3aS,7aR)-1-[2-(2-methoxyphenyl)-1,3-thiazole-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is COc1ccccc1-c1nc(C(=O)N2[C@@H]3CCCC[C@H]3C[C@H]2C(=O)O)cs1.
What is the InChIKey of (2S,3aS,7aR)-1-[2-(2-methoxyphenyl)-1,3-thiazole-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is SVIXGQLHERTGRJ-MAZHCROVSA-N. The full InChI is InChI=1S/C20H22N2O4S/c1-26-17-9-5-3-7-13(17)18-21-14(11-27-18)19(23)22-15-8-4-2-6-12(15)10-16(22)20(24)25/h3,5,7,9,11-12,15-16H,2,4,6,8,10H2,1H3,(H,24,25)/t12-,15+,16-/m0/s1.
What are the key properties of (2S,3aS,7aR)-1-[2-(2-methoxyphenyl)-1,3-thiazole-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
(2S,3aS,7aR)-1-[2-(2-methoxyphenyl)-1,3-thiazole-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 386.47 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,7aR)-1-[2-(2-methoxyphenyl)-1,3-thiazole-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 125153216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).