(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

C18H20N2O4S — CID 124696364

IUPAC(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
SMILESCc1nc(-c2cc(C(=O)N3[C@H](C(=O)O)C[C@H]4CCCC[C@@H]43)co2)cs1
InChIInChI=1S/C18H20N2O4S/c1-10-19-13(9-25-10)16-7-12(8-24-16)17(21)20-14-5-3-2-4-11(14)6-15(20)18(22)23/h7-9,11,14-15H,2-6H2,1H3,(H,22,23)/t11-,14+,15+/m1/s1
InChIKeyJMLIWWBKUCCSGQ-UGFHNGPFSA-N
MW360.44 g/mol
LogP3.57
Rot. Bonds3

About (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

(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 (PubChem CID 124696364) has the molecular formula C18H20N2O4S and a molecular weight of 360.44 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID124696364
Molecular FormulaC18H20N2O4S
Molecular Weight360.44 g/mol
Exact Mass360.11
IUPAC Name(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
SMILESCc1nc(-c2cc(C(=O)N3[C@H](C(=O)O)C[C@H]4CCCC[C@@H]43)co2)cs1
InChIInChI=1S/C18H20N2O4S/c1-10-19-13(9-25-10)16-7-12(8-24-16)17(21)20-14-5-3-2-4-11(14)6-15(20)18(22)23/h7-9,11,14-15H,2-6H2,1H3,(H,22,23)/t11-,14+,15+/m1/s1
InChIKeyJMLIWWBKUCCSGQ-UGFHNGPFSA-N
XLogP3.57
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1nc(-c2cc(C(=O)N3[C@H](C(=O)O)C[C@H]4CCCC[C@@H]43)co2)cs1.
What is the InChIKey of (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?
The InChIKey is JMLIWWBKUCCSGQ-UGFHNGPFSA-N. The full InChI is InChI=1S/C18H20N2O4S/c1-10-19-13(9-25-10)16-7-12(8-24-16)17(21)20-14-5-3-2-4-11(14)6-15(20)18(22)23/h7-9,11,14-15H,2-6H2,1H3,(H,22,23)/t11-,14+,15+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 360.44 g/mol, XLogP of 3.57, 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-[5-(2-methyl-1,3-thiazol-4-yl)furan-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 124696364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).