(3aR,9bR)-2-[2-(methylamino)-1,3-thiazole-4-carbonyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid

C17H17N3O4S — CID 72933189

IUPAC(3aR,9bR)-2-[2-(methylamino)-1,3-thiazole-4-carbonyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid
SMILESCNc1nc(C(=O)N2C[C@@H]3c4ccccc4OC[C@]3(C(=O)O)C2)cs1
InChIInChI=1S/C17H17N3O4S/c1-18-16-19-12(7-25-16)14(21)20-6-11-10-4-2-3-5-13(10)24-9-17(11,8-20)15(22)23/h2-5,7,11H,6,8-9H2,1H3,(H,18,19)(H,22,23)/t11-,17-/m1/s1
InChIKeyRWNXJIWYOKTMJO-PIGZYNQJSA-N
MW359.41 g/mol
LogP1.89
Rot. Bonds3

About (3aR,9bR)-2-[2-(methylamino)-1,3-thiazole-4-carbonyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid

(3aR,9bR)-2-[2-(methylamino)-1,3-thiazole-4-carbonyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 72933189) has the molecular formula C17H17N3O4S and a molecular weight of 359.41 g/mol. Its IUPAC name is (3aR,9bR)-2-[2-(methylamino)-1,3-thiazole-4-carbonyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aR,9bR)-2-[2-(methylamino)-1,3-thiazole-4-carbonyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID72933189
Molecular FormulaC17H17N3O4S
Molecular Weight359.41 g/mol
Exact Mass359.09
IUPAC Name(3aR,9bR)-2-[2-(methylamino)-1,3-thiazole-4-carbonyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid
SMILESCNc1nc(C(=O)N2C[C@@H]3c4ccccc4OC[C@]3(C(=O)O)C2)cs1
InChIInChI=1S/C17H17N3O4S/c1-18-16-19-12(7-25-16)14(21)20-6-11-10-4-2-3-5-13(10)24-9-17(11,8-20)15(22)23/h2-5,7,11H,6,8-9H2,1H3,(H,18,19)(H,22,23)/t11-,17-/m1/s1
InChIKeyRWNXJIWYOKTMJO-PIGZYNQJSA-N
XLogP1.89
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.41
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3aR,9bR)-2-(2-amino-2-methylpropanoyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid;hydrochloride
CID 154900020
(3aR,9bR)-2-(5-methyl-1-propylpyrazole-4-carbonyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid
CID 72931634
(3aR,9bR)-2-(3-methoxypropanoyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid
CID 72890794
(3aR,9bR)-2-(1-acetylpiperidine-4-carbonyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid
CID 72869740
(3aS,9bS)-2-(5-chloro-6-oxo-1H-pyridine-3-carbonyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid
CID 133116460
[(2S,6R)-2-(1,3-benzodioxol-5-yl)-6-phenylmorpholin-4-yl]-[2-(methylamino)-1,3-thiazol-4-yl]methanone
CID 155915678
(3aR,9bR)-2-[(6-methyl-2-pyridinyl)methyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid
CID 72864854
[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-[2-(methylamino)-1,3-thiazol-4-yl]methanone
CID 72941054
2-(2,3-dihydro-1-benzofuran-3-ylamino)-1,3-thiazole-4-carboxylic acid
CID 80568532
2-(methylamino)-N-[(4S)-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-yl]-1,3-thiazole-4-carboxamide
CID 99996343
[(2R,4S)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-[2-(methylamino)-1,3-thiazol-4-yl]methanone
CID 154820100
[2-(methylamino)-1,3-thiazol-4-yl]-piperazin-1-ylmethanone
CID 82509879

Frequently Asked Questions

What is the IUPAC name of (3aR,9bR)-2-[2-(methylamino)-1,3-thiazole-4-carbonyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aR,9bR)-2-[2-(methylamino)-1,3-thiazole-4-carbonyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid (CID 72933189) is (3aR,9bR)-2-[2-(methylamino)-1,3-thiazole-4-carbonyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aR,9bR)-2-[2-(methylamino)-1,3-thiazole-4-carbonyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aR,9bR)-2-[2-(methylamino)-1,3-thiazole-4-carbonyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid is CNc1nc(C(=O)N2C[C@@H]3c4ccccc4OC[C@]3(C(=O)O)C2)cs1.
What is the InChIKey of (3aR,9bR)-2-[2-(methylamino)-1,3-thiazole-4-carbonyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is RWNXJIWYOKTMJO-PIGZYNQJSA-N. The full InChI is InChI=1S/C17H17N3O4S/c1-18-16-19-12(7-25-16)14(21)20-6-11-10-4-2-3-5-13(10)24-9-17(11,8-20)15(22)23/h2-5,7,11H,6,8-9H2,1H3,(H,18,19)(H,22,23)/t11-,17-/m1/s1.
What are the key properties of (3aR,9bR)-2-[2-(methylamino)-1,3-thiazole-4-carbonyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid?
(3aR,9bR)-2-[2-(methylamino)-1,3-thiazole-4-carbonyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 359.41 g/mol, XLogP of 1.89, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,9bR)-2-[2-(methylamino)-1,3-thiazole-4-carbonyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 72933189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).