(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

C17H18N2O4S — CID 99849240

IUPAC(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
SMILESO=C(O)[C@@H]1C[C@H]2CCCC[C@@H]2N1C(=O)c1csc(-c2ccoc2)n1
InChIInChI=1S/C17H18N2O4S/c20-16(12-9-24-15(18-12)11-5-6-23-8-11)19-13-4-2-1-3-10(13)7-14(19)17(21)22/h5-6,8-10,13-14H,1-4,7H2,(H,21,22)/t10-,13+,14+/m1/s1
InChIKeyYUAQKKNEDQDZBR-SWHYSGLUSA-N
MW346.41 g/mol
LogP3.26
Rot. Bonds3

About (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

(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 (PubChem CID 99849240) has the molecular formula C17H18N2O4S and a molecular weight of 346.41 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID99849240
Molecular FormulaC17H18N2O4S
Molecular Weight346.41 g/mol
Exact Mass346.10
IUPAC Name(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
SMILESO=C(O)[C@@H]1C[C@H]2CCCC[C@@H]2N1C(=O)c1csc(-c2ccoc2)n1
InChIInChI=1S/C17H18N2O4S/c20-16(12-9-24-15(18-12)11-5-6-23-8-11)19-13-4-2-1-3-10(13)7-14(19)17(21)22/h5-6,8-10,13-14H,1-4,7H2,(H,21,22)/t10-,13+,14+/m1/s1
InChIKeyYUAQKKNEDQDZBR-SWHYSGLUSA-N
XLogP3.26
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

1-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 166201112
(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
(3S)-1-[2-(furan-3-yl)-1,3-thiazole-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 124703697
(2S,3aS,7aS)-1-(2-methylpyrimidine-4-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125150994
1-(6-methylpyridine-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 16791558
(2S,3aS,7aS)-1-(1-cyclopentylpyrazole-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124701207
1-[2-(furan-3-yl)-1,3-thiazole-4-carbonyl]piperidine-4-carboxamide
CID 119125746
[4-(aminomethyl)piperidin-1-yl]-[2-(furan-3-yl)-1,3-thiazol-4-yl]methanone;dihydrochloride
CID 119424072
(2S,3aR,7aS)-1-[5-(2-methyl-1,3-thiazol-4-yl)furan-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124696364
N-[2-(aminomethyl)cyclohexyl]-2-(furan-3-yl)-1,3-thiazole-4-carboxamide
CID 119612533
(2S,3aS,7aS)-1-(2,3,4-trifluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124701054
1,4-diazepan-1-yl-[2-(furan-3-yl)-1,3-thiazol-4-yl]methanone
CID 119418759

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(O)[C@@H]1C[C@H]2CCCC[C@@H]2N1C(=O)c1csc(-c2ccoc2)n1.
What is the InChIKey of (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?
The InChIKey is YUAQKKNEDQDZBR-SWHYSGLUSA-N. The full InChI is InChI=1S/C17H18N2O4S/c20-16(12-9-24-15(18-12)11-5-6-23-8-11)19-13-4-2-1-3-10(13)7-14(19)17(21)22/h5-6,8-10,13-14H,1-4,7H2,(H,21,22)/t10-,13+,14+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 346.41 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 99849240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).