(4R,7S)-4-(1,3-benzodioxol-5-yl)-7-methyl-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-b]pyridin-2-one

C19H19NO3S — CID 26416215

IUPAC(4R,7S)-4-(1,3-benzodioxol-5-yl)-7-methyl-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-b]pyridin-2-one
SMILESC[C@H]1CCc2c(sc3c2[C@@H](c2ccc4c(c2)OCO4)CC(=O)N3)C1
InChIInChI=1S/C19H19NO3S/c1-10-2-4-12-16(6-10)24-19-18(12)13(8-17(21)20-19)11-3-5-14-15(7-11)23-9-22-14/h3,5,7,10,13H,2,4,6,8-9H2,1H3,(H,20,21)/t10-,13+/m0/s1
InChIKeyUJBJCNMGWPCYBR-GXFFZTMASA-N
MW341.43 g/mol
LogP4.08
Rot. Bonds1

About (4R,7S)-4-(1,3-benzodioxol-5-yl)-7-methyl-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-b]pyridin-2-one

(4R,7S)-4-(1,3-benzodioxol-5-yl)-7-methyl-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-b]pyridin-2-one (PubChem CID 26416215) has the molecular formula C19H19NO3S and a molecular weight of 341.43 g/mol. Its IUPAC name is (4R,7S)-4-(1,3-benzodioxol-5-yl)-7-methyl-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-b]pyridin-2-one.

Molecular Properties

Compound Name(4R,7S)-4-(1,3-benzodioxol-5-yl)-7-methyl-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-b]pyridin-2-one
PubChem CID26416215
Molecular FormulaC19H19NO3S
Molecular Weight341.43 g/mol
Exact Mass341.11
IUPAC Name(4R,7S)-4-(1,3-benzodioxol-5-yl)-7-methyl-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-b]pyridin-2-one
SMILESC[C@H]1CCc2c(sc3c2[C@@H](c2ccc4c(c2)OCO4)CC(=O)N3)C1
InChIInChI=1S/C19H19NO3S/c1-10-2-4-12-16(6-10)24-19-18(12)13(8-17(21)20-19)11-3-5-14-15(7-11)23-9-22-14/h3,5,7,10,13H,2,4,6,8-9H2,1H3,(H,20,21)/t10-,13+/m0/s1
InChIKeyUJBJCNMGWPCYBR-GXFFZTMASA-N
XLogP4.08
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4R,7S)-4-(1,3-benzodioxol-5-yl)-7-methyl-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-b]pyridin-2-one with MolForge

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Related Compounds

(4S,7S)-4-(1,3-benzodioxol-5-yl)-7-methyl-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-b]pyridin-2-one
CID 26416213
(4R)-4-(1,3-benzodioxol-5-yl)-N-(4-fluorophenyl)-3-methyl-6-oxo-5,7-dihydro-4H-thieno[2,3-b]pyridine-2-carboxamide
CID 26433613
3-(1,3-benzodioxol-5-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-amine
CID 82366332
(4R)-4-(1,3-benzodioxol-5-yl)-N-(4-methoxyphenyl)-3-methyl-6-oxo-5,7-dihydro-4H-thieno[2,3-b]pyridine-2-carboxamide
CID 26433591
(4S,7R)-7-tert-butyl-4-(3-hydroxy-4-methoxyphenyl)-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-b]pyridin-2-one
CID 26433526
(4S)-4-(1,3-benzodioxol-5-yl)-1-propan-2-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione
CID 95389030
(4S)-4-(1,3-benzodioxol-5-yl)-1-(3,5-dimethylphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136920126
4-(4-fluorophenyl)-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-b]pyridin-2-one
CID 16766706
(5R)-2-amino-5-(1,3-benzodioxol-5-yl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135622810
(4S)-4-(4-hydroxyphenyl)-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-b]pyridin-2-one
CID 26415902
methyl 4-(1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 5229101
2-(6-chloro-1,3-benzodioxol-5-yl)-7-methyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3805825

Frequently Asked Questions

What is the IUPAC name of (4R,7S)-4-(1,3-benzodioxol-5-yl)-7-methyl-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-b]pyridin-2-one?
The IUPAC name of (4R,7S)-4-(1,3-benzodioxol-5-yl)-7-methyl-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-b]pyridin-2-one (CID 26416215) is (4R,7S)-4-(1,3-benzodioxol-5-yl)-7-methyl-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-b]pyridin-2-one.
What is the SMILES notation for (4R,7S)-4-(1,3-benzodioxol-5-yl)-7-methyl-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-b]pyridin-2-one?
The canonical SMILES for (4R,7S)-4-(1,3-benzodioxol-5-yl)-7-methyl-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-b]pyridin-2-one is C[C@H]1CCc2c(sc3c2[C@@H](c2ccc4c(c2)OCO4)CC(=O)N3)C1.
What is the InChIKey of (4R,7S)-4-(1,3-benzodioxol-5-yl)-7-methyl-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-b]pyridin-2-one?
The InChIKey is UJBJCNMGWPCYBR-GXFFZTMASA-N. The full InChI is InChI=1S/C19H19NO3S/c1-10-2-4-12-16(6-10)24-19-18(12)13(8-17(21)20-19)11-3-5-14-15(7-11)23-9-22-14/h3,5,7,10,13H,2,4,6,8-9H2,1H3,(H,20,21)/t10-,13+/m0/s1.
What are the key properties of (4R,7S)-4-(1,3-benzodioxol-5-yl)-7-methyl-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-b]pyridin-2-one?
(4R,7S)-4-(1,3-benzodioxol-5-yl)-7-methyl-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-b]pyridin-2-one has a molecular weight of 341.43 g/mol, XLogP of 4.08, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7S)-4-(1,3-benzodioxol-5-yl)-7-methyl-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-b]pyridin-2-one is sourced from PubChem (CID 26416215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).