(7S)-3-(4-methoxyphenyl)-7-(2-methylpropyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid

C19H21NO4S — CID 52897561

IUPAC(7S)-3-(4-methoxyphenyl)-7-(2-methylpropyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
SMILESCOc1ccc(-c2c(C(=O)O)sc3c2NC(=O)C[C@@H]3CC(C)C)cc1
InChIInChI=1S/C19H21NO4S/c1-10(2)8-12-9-14(21)20-16-15(18(19(22)23)25-17(12)16)11-4-6-13(24-3)7-5-11/h4-7,10,12H,8-9H2,1-3H3,(H,20,21)(H,22,23)/t12-/m0/s1
InChIKeyUULGMJHCJVKFLQ-LBPRGKRZSA-N
MW359.45 g/mol
LogP4.59
Rot. Bonds5

About (7S)-3-(4-methoxyphenyl)-7-(2-methylpropyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid

(7S)-3-(4-methoxyphenyl)-7-(2-methylpropyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid (PubChem CID 52897561) has the molecular formula C19H21NO4S and a molecular weight of 359.45 g/mol. Its IUPAC name is (7S)-3-(4-methoxyphenyl)-7-(2-methylpropyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name(7S)-3-(4-methoxyphenyl)-7-(2-methylpropyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
PubChem CID52897561
Molecular FormulaC19H21NO4S
Molecular Weight359.45 g/mol
Exact Mass359.12
IUPAC Name(7S)-3-(4-methoxyphenyl)-7-(2-methylpropyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
SMILESCOc1ccc(-c2c(C(=O)O)sc3c2NC(=O)C[C@@H]3CC(C)C)cc1
InChIInChI=1S/C19H21NO4S/c1-10(2)8-12-9-14(21)20-16-15(18(19(22)23)25-17(12)16)11-4-6-13(24-3)7-5-11/h4-7,10,12H,8-9H2,1-3H3,(H,20,21)(H,22,23)/t12-/m0/s1
InChIKeyUULGMJHCJVKFLQ-LBPRGKRZSA-N
XLogP4.59
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(7S)-7-(2-methylpropyl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
CID 52899448
(7S)-7-(4-fluorophenyl)-3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
CID 95061258
7-(4-bromophenyl)-3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
CID 53047159
(7R)-7-(4-chlorophenyl)-3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
CID 95061283
(7S)-3-(4-methoxyphenyl)-7-(2-methylphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
CID 95061184
(7R)-3-(4-methoxyphenyl)-5-oxo-7-(2,4,5-trimethoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
CID 95061225
(7R)-3-(4-methoxyphenyl)-7-(3-methylphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
CID 95061187
(7S)-7-(2-ethoxyphenyl)-3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
CID 95061198
7-(3-bromophenyl)-3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
CID 53047158
3-(4-methoxyphenyl)-5-oxo-7-(3-propoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
CID 53047179
(7R)-3-(4-methoxyphenyl)-5-oxo-7-(2-propoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
CID 95061295
(7R)-3-(4-methoxyphenyl)-7-(3-methoxy-2-prop-2-enoxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
CID 95061207

Frequently Asked Questions

What is the IUPAC name of (7S)-3-(4-methoxyphenyl)-7-(2-methylpropyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid?
The IUPAC name of (7S)-3-(4-methoxyphenyl)-7-(2-methylpropyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid (CID 52897561) is (7S)-3-(4-methoxyphenyl)-7-(2-methylpropyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid.
What is the SMILES notation for (7S)-3-(4-methoxyphenyl)-7-(2-methylpropyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid?
The canonical SMILES for (7S)-3-(4-methoxyphenyl)-7-(2-methylpropyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid is COc1ccc(-c2c(C(=O)O)sc3c2NC(=O)C[C@@H]3CC(C)C)cc1.
What is the InChIKey of (7S)-3-(4-methoxyphenyl)-7-(2-methylpropyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid?
The InChIKey is UULGMJHCJVKFLQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H21NO4S/c1-10(2)8-12-9-14(21)20-16-15(18(19(22)23)25-17(12)16)11-4-6-13(24-3)7-5-11/h4-7,10,12H,8-9H2,1-3H3,(H,20,21)(H,22,23)/t12-/m0/s1.
What are the key properties of (7S)-3-(4-methoxyphenyl)-7-(2-methylpropyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid?
(7S)-3-(4-methoxyphenyl)-7-(2-methylpropyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid has a molecular weight of 359.45 g/mol, XLogP of 4.59, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-3-(4-methoxyphenyl)-7-(2-methylpropyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid is sourced from PubChem (CID 52897561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).