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

C17H17Cl2NO4S — CID 71082518

IUPAC2-(2-acetyloxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(2-chlorophenyl)acetic acid;hydrochloride
SMILESCC(=O)Oc1cc2c(s1)CCN(C(C(=O)O)c1ccccc1Cl)C2.Cl
InChIInChI=1S/C17H16ClNO4S.ClH/c1-10(20)23-15-8-11-9-19(7-6-14(11)24-15)16(17(21)22)12-4-2-3-5-13(12)18;/h2-5,8,16H,6-7,9H2,1H3,(H,21,22);1H
InChIKeyKARLGJSXNWWSAT-UHFFFAOYSA-N
MW402.30 g/mol
LogP3.93
Rot. Bonds4

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

2-(2-acetyloxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(2-chlorophenyl)acetic acid;hydrochloride (PubChem CID 71082518) has the molecular formula C17H17Cl2NO4S and a molecular weight of 402.30 g/mol. Its IUPAC name is 2-(2-acetyloxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(2-chlorophenyl)acetic acid;hydrochloride.

Molecular Properties

Compound Name2-(2-acetyloxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(2-chlorophenyl)acetic acid;hydrochloride
PubChem CID71082518
Molecular FormulaC17H17Cl2NO4S
Molecular Weight402.30 g/mol
Exact Mass401.03
IUPAC Name2-(2-acetyloxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(2-chlorophenyl)acetic acid;hydrochloride
SMILESCC(=O)Oc1cc2c(s1)CCN(C(C(=O)O)c1ccccc1Cl)C2.Cl
InChIInChI=1S/C17H16ClNO4S.ClH/c1-10(20)23-15-8-11-9-19(7-6-14(11)24-15)16(17(21)22)12-4-2-3-5-13(12)18;/h2-5,8,16H,6-7,9H2,1H3,(H,21,22);1H
InChIKeyKARLGJSXNWWSAT-UHFFFAOYSA-N
XLogP3.93
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.30
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2-acetyloxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(2-chlorophenyl)acetic acid;hydrochloride?
The IUPAC name of 2-(2-acetyloxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(2-chlorophenyl)acetic acid;hydrochloride (CID 71082518) is 2-(2-acetyloxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(2-chlorophenyl)acetic acid;hydrochloride.
What is the SMILES notation for 2-(2-acetyloxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(2-chlorophenyl)acetic acid;hydrochloride?
The canonical SMILES for 2-(2-acetyloxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(2-chlorophenyl)acetic acid;hydrochloride is CC(=O)Oc1cc2c(s1)CCN(C(C(=O)O)c1ccccc1Cl)C2.Cl.
What is the InChIKey of 2-(2-acetyloxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(2-chlorophenyl)acetic acid;hydrochloride?
The InChIKey is KARLGJSXNWWSAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO4S.ClH/c1-10(20)23-15-8-11-9-19(7-6-14(11)24-15)16(17(21)22)12-4-2-3-5-13(12)18;/h2-5,8,16H,6-7,9H2,1H3,(H,21,22);1H.
What are the key properties of 2-(2-acetyloxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(2-chlorophenyl)acetic acid;hydrochloride?
2-(2-acetyloxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(2-chlorophenyl)acetic acid;hydrochloride has a molecular weight of 402.30 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-acetyloxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(2-chlorophenyl)acetic acid;hydrochloride is sourced from PubChem (CID 71082518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).