2-chloro-7-[(2S)-1-hydroxypropan-2-yl]-4-oxothieno[2,3-b]pyridine-5-carboxylic acid

C11H10ClNO4S — CID 46178094

IUPAC2-chloro-7-[(2S)-1-hydroxypropan-2-yl]-4-oxothieno[2,3-b]pyridine-5-carboxylic acid
SMILESC[C@@H](CO)n1cc(C(=O)O)c(=O)c2cc(Cl)sc21
InChIInChI=1S/C11H10ClNO4S/c1-5(4-14)13-3-7(11(16)17)9(15)6-2-8(12)18-10(6)13/h2-3,5,14H,4H2,1H3,(H,16,17)/t5-/m0/s1
InChIKeyRNRWMHULAHLOKZ-YFKPBYRVSA-N
MW287.72 g/mol
LogP1.97
Rot. Bonds3

About 2-chloro-7-[(2S)-1-hydroxypropan-2-yl]-4-oxothieno[2,3-b]pyridine-5-carboxylic acid

2-chloro-7-[(2S)-1-hydroxypropan-2-yl]-4-oxothieno[2,3-b]pyridine-5-carboxylic acid (PubChem CID 46178094) has the molecular formula C11H10ClNO4S and a molecular weight of 287.72 g/mol. Its IUPAC name is 2-chloro-7-[(2S)-1-hydroxypropan-2-yl]-4-oxothieno[2,3-b]pyridine-5-carboxylic acid.

Molecular Properties

Compound Name2-chloro-7-[(2S)-1-hydroxypropan-2-yl]-4-oxothieno[2,3-b]pyridine-5-carboxylic acid
PubChem CID46178094
Molecular FormulaC11H10ClNO4S
Molecular Weight287.72 g/mol
Exact Mass287.00
IUPAC Name2-chloro-7-[(2S)-1-hydroxypropan-2-yl]-4-oxothieno[2,3-b]pyridine-5-carboxylic acid
SMILESC[C@@H](CO)n1cc(C(=O)O)c(=O)c2cc(Cl)sc21
InChIInChI=1S/C11H10ClNO4S/c1-5(4-14)13-3-7(11(16)17)9(15)6-2-8(12)18-10(6)13/h2-3,5,14H,4H2,1H3,(H,16,17)/t5-/m0/s1
InChIKeyRNRWMHULAHLOKZ-YFKPBYRVSA-N
XLogP1.97
TPSA79.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.72
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-chloro-7-[(2S)-1-hydroxypropan-2-yl]-4-oxothieno[2,3-b]pyridine-5-carboxylic acid with MolForge

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Related Compounds

6,7,8-trifluoro-1-[(2S)-1-hydroxypropan-2-yl]-4-oxoquinoline-3-carboxylic acid
CID 22840174
2-chloro-7-cyclopropyl-4-oxothieno[2,3-b]pyridine-5-carboxylic acid
CID 10707120
7-bromo-6,8-difluoro-1-[(2S)-1-hydroxypropan-2-yl]-4-oxoquinoline-3-carboxylic acid
CID 70384209
1-butan-2-yl-7-chloro-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 143297468
6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxypropan-2-yl]-4-oxoquinoline-3-carboxylic acid
CID 5277064
1-butan-2-yl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylic acid
CID 82252176
6-fluoro-8-hydroxy-1-(1-hydroxypropan-2-yl)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 170454882
6-[3-carboxy-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-methoxy-4-oxoquinolin-6-yl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-methoxy-4-oxoquinoline-3-carboxylic acid
CID 69032197
7-ethyl-2-methyl-4-oxothieno[2,3-b]pyridine-5-carboxylic acid
CID 3045247
6-bromo-1-(1-hydroxy-3-methylbutan-2-yl)-7-methoxy-4-oxoquinoline-3-carboxylic acid
CID 66985892
2-chloro-7-cyclopropyl-4-oxo-N-(1-phenylethyl)thieno[2,3-b]pyridine-5-carboxamide
CID 577401
6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-methoxy-4-oxoquinoline-3-carboxylic acid
CID 5277135

Frequently Asked Questions

What is the IUPAC name of 2-chloro-7-[(2S)-1-hydroxypropan-2-yl]-4-oxothieno[2,3-b]pyridine-5-carboxylic acid?
The IUPAC name of 2-chloro-7-[(2S)-1-hydroxypropan-2-yl]-4-oxothieno[2,3-b]pyridine-5-carboxylic acid (CID 46178094) is 2-chloro-7-[(2S)-1-hydroxypropan-2-yl]-4-oxothieno[2,3-b]pyridine-5-carboxylic acid.
What is the SMILES notation for 2-chloro-7-[(2S)-1-hydroxypropan-2-yl]-4-oxothieno[2,3-b]pyridine-5-carboxylic acid?
The canonical SMILES for 2-chloro-7-[(2S)-1-hydroxypropan-2-yl]-4-oxothieno[2,3-b]pyridine-5-carboxylic acid is C[C@@H](CO)n1cc(C(=O)O)c(=O)c2cc(Cl)sc21.
What is the InChIKey of 2-chloro-7-[(2S)-1-hydroxypropan-2-yl]-4-oxothieno[2,3-b]pyridine-5-carboxylic acid?
The InChIKey is RNRWMHULAHLOKZ-YFKPBYRVSA-N. The full InChI is InChI=1S/C11H10ClNO4S/c1-5(4-14)13-3-7(11(16)17)9(15)6-2-8(12)18-10(6)13/h2-3,5,14H,4H2,1H3,(H,16,17)/t5-/m0/s1.
What are the key properties of 2-chloro-7-[(2S)-1-hydroxypropan-2-yl]-4-oxothieno[2,3-b]pyridine-5-carboxylic acid?
2-chloro-7-[(2S)-1-hydroxypropan-2-yl]-4-oxothieno[2,3-b]pyridine-5-carboxylic acid has a molecular weight of 287.72 g/mol, XLogP of 1.97, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-7-[(2S)-1-hydroxypropan-2-yl]-4-oxothieno[2,3-b]pyridine-5-carboxylic acid is sourced from PubChem (CID 46178094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).