(3aS,7aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(thiophene-3-carbonyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one

C17H19N3O2S2 — CID 97379324

IUPAC(3aS,7aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(thiophene-3-carbonyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
SMILESCc1nc(CN2C(=O)CC[C@H]3[C@@H]2CCN3C(=O)c2ccsc2)cs1
InChIInChI=1S/C17H19N3O2S2/c1-11-18-13(10-24-11)8-20-15-4-6-19(14(15)2-3-16(20)21)17(22)12-5-7-23-9-12/h5,7,9-10,14-15H,2-4,6,8H2,1H3/t14-,15-/m0/s1
InChIKeyHCUUZRBTUVWWEK-GJZGRUSLSA-N
MW361.49 g/mol
LogP2.92
Rot. Bonds3

About (3aS,7aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(thiophene-3-carbonyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one

(3aS,7aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(thiophene-3-carbonyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one (PubChem CID 97379324) has the molecular formula C17H19N3O2S2 and a molecular weight of 361.49 g/mol. Its IUPAC name is (3aS,7aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(thiophene-3-carbonyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one.

Molecular Properties

Compound Name(3aS,7aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(thiophene-3-carbonyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
PubChem CID97379324
Molecular FormulaC17H19N3O2S2
Molecular Weight361.49 g/mol
Exact Mass361.09
IUPAC Name(3aS,7aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(thiophene-3-carbonyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
SMILESCc1nc(CN2C(=O)CC[C@H]3[C@@H]2CCN3C(=O)c2ccsc2)cs1
InChIInChI=1S/C17H19N3O2S2/c1-11-18-13(10-24-11)8-20-15-4-6-19(14(15)2-3-16(20)21)17(22)12-5-7-23-9-12/h5,7,9-10,14-15H,2-4,6,8H2,1H3/t14-,15-/m0/s1
InChIKeyHCUUZRBTUVWWEK-GJZGRUSLSA-N
XLogP2.92
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aS,7aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(thiophene-3-carbonyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(thiophene-3-carbonyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one?
The IUPAC name of (3aS,7aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(thiophene-3-carbonyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one (CID 97379324) is (3aS,7aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(thiophene-3-carbonyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one.
What is the SMILES notation for (3aS,7aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(thiophene-3-carbonyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one?
The canonical SMILES for (3aS,7aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(thiophene-3-carbonyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one is Cc1nc(CN2C(=O)CC[C@H]3[C@@H]2CCN3C(=O)c2ccsc2)cs1.
What is the InChIKey of (3aS,7aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(thiophene-3-carbonyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one?
The InChIKey is HCUUZRBTUVWWEK-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H19N3O2S2/c1-11-18-13(10-24-11)8-20-15-4-6-19(14(15)2-3-16(20)21)17(22)12-5-7-23-9-12/h5,7,9-10,14-15H,2-4,6,8H2,1H3/t14-,15-/m0/s1.
What are the key properties of (3aS,7aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(thiophene-3-carbonyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one?
(3aS,7aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(thiophene-3-carbonyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one has a molecular weight of 361.49 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(thiophene-3-carbonyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one is sourced from PubChem (CID 97379324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).