methyl (4S)-4-(4-hydroxyphenyl)-2-methyl-5,5-dioxo-1,4-dihydro-[1]benzothiolo[3,2-b]pyridine-3-carboxylate

C20H17NO5S — CID 1215196

IUPACmethyl (4S)-4-(4-hydroxyphenyl)-2-methyl-5,5-dioxo-1,4-dihydro-[1]benzothiolo[3,2-b]pyridine-3-carboxylate
SMILESCOC(=O)C1=C(C)NC2=C([C@H]1c1ccc(O)cc1)S(=O)(=O)c1ccccc12
InChIInChI=1S/C20H17NO5S/c1-11-16(20(23)26-2)17(12-7-9-13(22)10-8-12)19-18(21-11)14-5-3-4-6-15(14)27(19,24)25/h3-10,17,21-22H,1-2H3/t17-/m0/s1
InChIKeyIPJLCOWUWPNXRJ-KRWDZBQOSA-N
MW383.43 g/mol
LogP2.68
Rot. Bonds2

About methyl (4S)-4-(4-hydroxyphenyl)-2-methyl-5,5-dioxo-1,4-dihydro-[1]benzothiolo[3,2-b]pyridine-3-carboxylate

methyl (4S)-4-(4-hydroxyphenyl)-2-methyl-5,5-dioxo-1,4-dihydro-[1]benzothiolo[3,2-b]pyridine-3-carboxylate (PubChem CID 1215196) has the molecular formula C20H17NO5S and a molecular weight of 383.43 g/mol. Its IUPAC name is methyl (4S)-4-(4-hydroxyphenyl)-2-methyl-5,5-dioxo-1,4-dihydro-[1]benzothiolo[3,2-b]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-4-(4-hydroxyphenyl)-2-methyl-5,5-dioxo-1,4-dihydro-[1]benzothiolo[3,2-b]pyridine-3-carboxylate
PubChem CID1215196
Molecular FormulaC20H17NO5S
Molecular Weight383.43 g/mol
Exact Mass383.08
IUPAC Namemethyl (4S)-4-(4-hydroxyphenyl)-2-methyl-5,5-dioxo-1,4-dihydro-[1]benzothiolo[3,2-b]pyridine-3-carboxylate
SMILESCOC(=O)C1=C(C)NC2=C([C@H]1c1ccc(O)cc1)S(=O)(=O)c1ccccc12
InChIInChI=1S/C20H17NO5S/c1-11-16(20(23)26-2)17(12-7-9-13(22)10-8-12)19-18(21-11)14-5-3-4-6-15(14)27(19,24)25/h3-10,17,21-22H,1-2H3/t17-/m0/s1
InChIKeyIPJLCOWUWPNXRJ-KRWDZBQOSA-N
XLogP2.68
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-O-ethyl 3-O-methyl 4-(4-hydroxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 10246125
2-methyl-5,5-dioxo-4-phenyl-1,4-dihydro-[1]benzothiolo[3,2-b]pyridine-3-carbonitrile
CID 5188219
(4R)-4-(4-chlorophenyl)-2-methyl-5,5-dioxo-1,4-dihydro-[1]benzothiolo[3,2-b]pyridine-3-carbonitrile
CID 1215128
methyl (4R)-4-(4-methoxyphenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
CID 999830
methyl (4R)-4-(3-chloro-4-hydroxyphenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
CID 1082375
(4R)-5-methoxycarbonyl-2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3-carboxylic acid
CID 15004146
methyl 4-(4-hydroxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 5131549
methyl (4S)-4-[4-[(2-fluorophenyl)methoxy]phenyl]-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
CID 1082354
diethyl 4-(4-hydroxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 619963
methyl 4-(4-hydroxy-3-methoxyphenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
CID 3138719
4-[3,5-bis(methoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]benzoic acid
CID 19176749
5-O-(2-methoxyethyl) 3-O-methyl 2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 21364275

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-4-(4-hydroxyphenyl)-2-methyl-5,5-dioxo-1,4-dihydro-[1]benzothiolo[3,2-b]pyridine-3-carboxylate?
The IUPAC name of methyl (4S)-4-(4-hydroxyphenyl)-2-methyl-5,5-dioxo-1,4-dihydro-[1]benzothiolo[3,2-b]pyridine-3-carboxylate (CID 1215196) is methyl (4S)-4-(4-hydroxyphenyl)-2-methyl-5,5-dioxo-1,4-dihydro-[1]benzothiolo[3,2-b]pyridine-3-carboxylate.
What is the SMILES notation for methyl (4S)-4-(4-hydroxyphenyl)-2-methyl-5,5-dioxo-1,4-dihydro-[1]benzothiolo[3,2-b]pyridine-3-carboxylate?
The canonical SMILES for methyl (4S)-4-(4-hydroxyphenyl)-2-methyl-5,5-dioxo-1,4-dihydro-[1]benzothiolo[3,2-b]pyridine-3-carboxylate is COC(=O)C1=C(C)NC2=C([C@H]1c1ccc(O)cc1)S(=O)(=O)c1ccccc12.
What is the InChIKey of methyl (4S)-4-(4-hydroxyphenyl)-2-methyl-5,5-dioxo-1,4-dihydro-[1]benzothiolo[3,2-b]pyridine-3-carboxylate?
The InChIKey is IPJLCOWUWPNXRJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H17NO5S/c1-11-16(20(23)26-2)17(12-7-9-13(22)10-8-12)19-18(21-11)14-5-3-4-6-15(14)27(19,24)25/h3-10,17,21-22H,1-2H3/t17-/m0/s1.
What are the key properties of methyl (4S)-4-(4-hydroxyphenyl)-2-methyl-5,5-dioxo-1,4-dihydro-[1]benzothiolo[3,2-b]pyridine-3-carboxylate?
methyl (4S)-4-(4-hydroxyphenyl)-2-methyl-5,5-dioxo-1,4-dihydro-[1]benzothiolo[3,2-b]pyridine-3-carboxylate has a molecular weight of 383.43 g/mol, XLogP of 2.68, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-4-(4-hydroxyphenyl)-2-methyl-5,5-dioxo-1,4-dihydro-[1]benzothiolo[3,2-b]pyridine-3-carboxylate is sourced from PubChem (CID 1215196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).