(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

C22H27NO3S — CID 26433526

IUPAC(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
SMILESCOc1ccc([C@@H]2CC(=O)Nc3sc4c(c32)CC[C@@H](C(C)(C)C)C4)cc1O
InChIInChI=1S/C22H27NO3S/c1-22(2,3)13-6-7-14-18(10-13)27-21-20(14)15(11-19(25)23-21)12-5-8-17(26-4)16(24)9-12/h5,8-9,13,15,24H,6-7,10-11H2,1-4H3,(H,23,25)/t13-,15+/m1/s1
InChIKeyYFPWRQWYFJODAC-HIFRSBDPSA-N
MW385.53 g/mol
LogP5.09
Rot. Bonds2

About (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

(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 (PubChem CID 26433526) has the molecular formula C22H27NO3S and a molecular weight of 385.53 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID26433526
Molecular FormulaC22H27NO3S
Molecular Weight385.53 g/mol
Exact Mass385.17
IUPAC Name(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
SMILESCOc1ccc([C@@H]2CC(=O)Nc3sc4c(c32)CC[C@@H](C(C)(C)C)C4)cc1O
InChIInChI=1S/C22H27NO3S/c1-22(2,3)13-6-7-14-18(10-13)27-21-20(14)15(11-19(25)23-21)12-5-8-17(26-4)16(24)9-12/h5,8-9,13,15,24H,6-7,10-11H2,1-4H3,(H,23,25)/t13-,15+/m1/s1
InChIKeyYFPWRQWYFJODAC-HIFRSBDPSA-N
XLogP5.09
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.53
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

(4R)-4-(3-hydroxy-4-methoxyphenyl)-3-methyl-6-oxo-N-phenyl-5,7-dihydro-4H-thieno[2,3-b]pyridine-2-carboxamide
CID 26433719
(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,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
(4S)-4-(4-hydroxyphenyl)-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-b]pyridin-2-one
CID 26415902
(2S,7R)-2-(3-hydroxy-4-methoxyphenyl)-7-methyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7287847
4-(3-hydroxy-4-methoxyphenyl)-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135632417
(2S,7S)-2-(5-bromo-2-methoxyphenyl)-7-tert-butyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 27522945
4-(3-hydroxy-4-methoxyphenyl)-3-methyl-1-pyrimidin-2-yl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135654356
[4-[(2S,7R)-7-tert-butyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-2-methoxyphenyl] 4-methoxybenzoate
CID 27523799
(2S,7S)-2-(5-bromo-2-hydroxy-3-methoxyphenyl)-7-tert-butyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 41338966
(6S)-6-tert-butyl-2-[(3-hydroxy-4-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 126099660
(2R,7R)-7-tert-butyl-2-(2,4-dimethoxyphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 1123478

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc([C@@H]2CC(=O)Nc3sc4c(c32)CC[C@@H](C(C)(C)C)C4)cc1O.
What is the InChIKey of (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?
The InChIKey is YFPWRQWYFJODAC-HIFRSBDPSA-N. The full InChI is InChI=1S/C22H27NO3S/c1-22(2,3)13-6-7-14-18(10-13)27-21-20(14)15(11-19(25)23-21)12-5-8-17(26-4)16(24)9-12/h5,8-9,13,15,24H,6-7,10-11H2,1-4H3,(H,23,25)/t13-,15+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 385.53 g/mol, XLogP of 5.09, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 26433526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).