2-(2-chlorophenyl)-2-[(4S)-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-4-yl]acetic acid

C15H14ClNO2S — CID 69321795

IUPAC2-(2-chlorophenyl)-2-[(4S)-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-4-yl]acetic acid
SMILESO=C(O)C(c1ccccc1Cl)[C@@H]1NCCc2sccc21
InChIInChI=1S/C15H14ClNO2S/c16-11-4-2-1-3-9(11)13(15(18)19)14-10-6-8-20-12(10)5-7-17-14/h1-4,6,8,13-14,17H,5,7H2,(H,18,19)/t13?,14-/m1/s1
InChIKeyOKKWDEBJQCYWEI-ARLHGKGLSA-N
MW307.80 g/mol
LogP3.46
Rot. Bonds3

About 2-(2-chlorophenyl)-2-[(4S)-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-4-yl]acetic acid

2-(2-chlorophenyl)-2-[(4S)-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-4-yl]acetic acid (PubChem CID 69321795) has the molecular formula C15H14ClNO2S and a molecular weight of 307.80 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-2-[(4S)-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-4-yl]acetic acid.

Molecular Properties

Compound Name2-(2-chlorophenyl)-2-[(4S)-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-4-yl]acetic acid
PubChem CID69321795
Molecular FormulaC15H14ClNO2S
Molecular Weight307.80 g/mol
Exact Mass307.04
IUPAC Name2-(2-chlorophenyl)-2-[(4S)-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-4-yl]acetic acid
SMILESO=C(O)C(c1ccccc1Cl)[C@@H]1NCCc2sccc21
InChIInChI=1S/C15H14ClNO2S/c16-11-4-2-1-3-9(11)13(15(18)19)14-10-6-8-20-12(10)5-7-17-14/h1-4,6,8,13-14,17H,5,7H2,(H,18,19)/t13?,14-/m1/s1
InChIKeyOKKWDEBJQCYWEI-ARLHGKGLSA-N
XLogP3.46
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.80
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-(2-chlorophenyl)-2-[(4S)-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-4-yl]acetic acid with MolForge

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Related Compounds

2-(2-chlorophenyl)-2-pyrrolidin-3-ylacetic acid
CID 82388192
methyl (2S)-2-(2-chlorophenyl)-2-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate
CID 66999171
2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetic acid;hydrochloride
CID 23106048
methyl (2S)-2-(2-chlorophenyl)-2-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-5-yl)acetate
CID 101263896
methyl 2-(2-chlorophenyl)-2-[(5S)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-5-yl]acetate
CID 90844643
2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetic acid;hydrate;hydrochloride
CID 70104720
(4R)-4-thiophen-2-yl-4,5,6,7-tetrahydrothieno[3,2-c]pyridine
CID 7130977
N-[(1S)-1-(2-chlorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 81376952
2-(2-chlorophenyl)-2-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl)acetic acid chloride
CID 171114829
(2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetic acid;perchloric acid
CID 87203169
5-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-4-yl)-1,2,4-oxadiazole-3-carboxylic acid
CID 112632061
(3,5-dimethylcyclohexyl) 4,5,6,7-tetrahydrothieno[3,2-c]pyridine-4-carboxylate
CID 64733209

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-2-[(4S)-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-4-yl]acetic acid?
The IUPAC name of 2-(2-chlorophenyl)-2-[(4S)-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-4-yl]acetic acid (CID 69321795) is 2-(2-chlorophenyl)-2-[(4S)-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-4-yl]acetic acid.
What is the SMILES notation for 2-(2-chlorophenyl)-2-[(4S)-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-4-yl]acetic acid?
The canonical SMILES for 2-(2-chlorophenyl)-2-[(4S)-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-4-yl]acetic acid is O=C(O)C(c1ccccc1Cl)[C@@H]1NCCc2sccc21.
What is the InChIKey of 2-(2-chlorophenyl)-2-[(4S)-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-4-yl]acetic acid?
The InChIKey is OKKWDEBJQCYWEI-ARLHGKGLSA-N. The full InChI is InChI=1S/C15H14ClNO2S/c16-11-4-2-1-3-9(11)13(15(18)19)14-10-6-8-20-12(10)5-7-17-14/h1-4,6,8,13-14,17H,5,7H2,(H,18,19)/t13?,14-/m1/s1.
What are the key properties of 2-(2-chlorophenyl)-2-[(4S)-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-4-yl]acetic acid?
2-(2-chlorophenyl)-2-[(4S)-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-4-yl]acetic acid has a molecular weight of 307.80 g/mol, XLogP of 3.46, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-2-[(4S)-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-4-yl]acetic acid is sourced from PubChem (CID 69321795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).