2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetic acid;hydrate;hydrochloride

C15H17Cl2NO3S — CID 70104720

IUPAC2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetic acid;hydrate;hydrochloride
SMILESCl.O.O=C(O)C(c1ccccc1Cl)N1CCc2sccc2C1
InChIInChI=1S/C15H14ClNO2S.ClH.H2O/c16-12-4-2-1-3-11(12)14(15(18)19)17-7-5-13-10(9-17)6-8-20-13;;/h1-4,6,8,14H,5,7,9H2,(H,18,19);1H;1H2
InChIKeyKDRHWYVJPSOBBL-UHFFFAOYSA-N
MW362.28 g/mol
LogP3.18
Rot. Bonds3

About 2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetic acid;hydrate;hydrochloride

2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetic acid;hydrate;hydrochloride (PubChem CID 70104720) has the molecular formula C15H17Cl2NO3S and a molecular weight of 362.28 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetic acid;hydrate;hydrochloride.

Molecular Properties

Compound Name2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetic acid;hydrate;hydrochloride
PubChem CID70104720
Molecular FormulaC15H17Cl2NO3S
Molecular Weight362.28 g/mol
Exact Mass361.03
IUPAC Name2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetic acid;hydrate;hydrochloride
SMILESCl.O.O=C(O)C(c1ccccc1Cl)N1CCc2sccc2C1
InChIInChI=1S/C15H14ClNO2S.ClH.H2O/c16-12-4-2-1-3-11(12)14(15(18)19)17-7-5-13-10(9-17)6-8-20-13;;/h1-4,6,8,14H,5,7,9H2,(H,18,19);1H;1H2
InChIKeyKDRHWYVJPSOBBL-UHFFFAOYSA-N
XLogP3.18
TPSA72.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.28
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetic acid;hydrate;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetic acid;hydrochloride
CID 23106048
(2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetic acid;perchloric acid
CID 87203169
2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetic acid;methyl acetate
CID 68877762
(1R)-1-(2-chlorophenyl)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-2-one
CID 59985948
[(2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetyl] (2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate
CID 87956878
2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-pyrrolidin-1-ylethanone
CID 13274794
2-acetyloxybenzoic acid;(2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetic acid
CID 18395083
(2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetic acid;naphthalene-1,2-disulfonic acid;hydrate
CID 87767964
methyl (2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate;propan-2-one
CID 69368303
ethyl (2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate
CID 71124360
(2S)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(2-fluorophenyl)acetic acid
CID 141122173
deuteriomethyl (2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate
CID 141350312

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetic acid;hydrate;hydrochloride?
The IUPAC name of 2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetic acid;hydrate;hydrochloride (CID 70104720) is 2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetic acid;hydrate;hydrochloride.
What is the SMILES notation for 2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetic acid;hydrate;hydrochloride?
The canonical SMILES for 2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetic acid;hydrate;hydrochloride is Cl.O.O=C(O)C(c1ccccc1Cl)N1CCc2sccc2C1.
What is the InChIKey of 2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetic acid;hydrate;hydrochloride?
The InChIKey is KDRHWYVJPSOBBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNO2S.ClH.H2O/c16-12-4-2-1-3-11(12)14(15(18)19)17-7-5-13-10(9-17)6-8-20-13;;/h1-4,6,8,14H,5,7,9H2,(H,18,19);1H;1H2.
What are the key properties of 2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetic acid;hydrate;hydrochloride?
2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetic acid;hydrate;hydrochloride has a molecular weight of 362.28 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetic acid;hydrate;hydrochloride is sourced from PubChem (CID 70104720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).