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

C18H19NO3S — CID 52899448

IUPAC(7S)-7-(2-methylpropyl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
SMILESCC(C)C[C@H]1CC(=O)Nc2c1sc(C(=O)O)c2-c1ccccc1
InChIInChI=1S/C18H19NO3S/c1-10(2)8-12-9-13(20)19-15-14(11-6-4-3-5-7-11)17(18(21)22)23-16(12)15/h3-7,10,12H,8-9H2,1-2H3,(H,19,20)(H,21,22)/t12-/m0/s1
InChIKeyWMVMNSNBKZSDLC-LBPRGKRZSA-N
MW329.42 g/mol
LogP4.59
Rot. Bonds4

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

(7S)-7-(2-methylpropyl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid (PubChem CID 52899448) has the molecular formula C18H19NO3S and a molecular weight of 329.42 g/mol. Its IUPAC name is (7S)-7-(2-methylpropyl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name(7S)-7-(2-methylpropyl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
PubChem CID52899448
Molecular FormulaC18H19NO3S
Molecular Weight329.42 g/mol
Exact Mass329.11
IUPAC Name(7S)-7-(2-methylpropyl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
SMILESCC(C)C[C@H]1CC(=O)Nc2c1sc(C(=O)O)c2-c1ccccc1
InChIInChI=1S/C18H19NO3S/c1-10(2)8-12-9-13(20)19-15-14(11-6-4-3-5-7-11)17(18(21)22)23-16(12)15/h3-7,10,12H,8-9H2,1-2H3,(H,19,20)(H,21,22)/t12-/m0/s1
InChIKeyWMVMNSNBKZSDLC-LBPRGKRZSA-N
XLogP4.59
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of (7S)-7-(2-methylpropyl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid?
The IUPAC name of (7S)-7-(2-methylpropyl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid (CID 52899448) is (7S)-7-(2-methylpropyl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid.
What is the SMILES notation for (7S)-7-(2-methylpropyl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid?
The canonical SMILES for (7S)-7-(2-methylpropyl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid is CC(C)C[C@H]1CC(=O)Nc2c1sc(C(=O)O)c2-c1ccccc1.
What is the InChIKey of (7S)-7-(2-methylpropyl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid?
The InChIKey is WMVMNSNBKZSDLC-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H19NO3S/c1-10(2)8-12-9-13(20)19-15-14(11-6-4-3-5-7-11)17(18(21)22)23-16(12)15/h3-7,10,12H,8-9H2,1-2H3,(H,19,20)(H,21,22)/t12-/m0/s1.
What are the key properties of (7S)-7-(2-methylpropyl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid?
(7S)-7-(2-methylpropyl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid has a molecular weight of 329.42 g/mol, XLogP of 4.59, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-(2-methylpropyl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid is sourced from PubChem (CID 52899448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).