2,5-dihydroxybenzoic acid;methyl (2R)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate

C23H22ClNO6S — CID 10412684

IUPAC2,5-dihydroxybenzoic acid;methyl (2R)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate
SMILESCOC(=O)[C@@H](c1ccccc1Cl)N1CCc2sccc2C1.O=C(O)c1cc(O)ccc1O
InChIInChI=1S/C16H16ClNO2S.C7H6O4/c1-20-16(19)15(12-4-2-3-5-13(12)17)18-8-6-14-11(10-18)7-9-21-14;8-4-1-2-6(9)5(3-4)7(10)11/h2-5,7,9,15H,6,8,10H2,1H3;1-3,8-9H,(H,10,11)/t15-;/m1./s1
InChIKeyZCBLPKZMEHTNMS-XFULWGLBSA-N
MW475.95 g/mol
LogP4.47
Rot. Bonds4

About 2,5-dihydroxybenzoic acid;methyl (2R)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate

2,5-dihydroxybenzoic acid;methyl (2R)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate (PubChem CID 10412684) has the molecular formula C23H22ClNO6S and a molecular weight of 475.95 g/mol. Its IUPAC name is 2,5-dihydroxybenzoic acid;methyl (2R)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate.

Molecular Properties

Compound Name2,5-dihydroxybenzoic acid;methyl (2R)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate
PubChem CID10412684
Molecular FormulaC23H22ClNO6S
Molecular Weight475.95 g/mol
Exact Mass475.09
IUPAC Name2,5-dihydroxybenzoic acid;methyl (2R)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate
SMILESCOC(=O)[C@@H](c1ccccc1Cl)N1CCc2sccc2C1.O=C(O)c1cc(O)ccc1O
InChIInChI=1S/C16H16ClNO2S.C7H6O4/c1-20-16(19)15(12-4-2-3-5-13(12)17)18-8-6-14-11(10-18)7-9-21-14;8-4-1-2-6(9)5(3-4)7(10)11/h2-5,7,9,15H,6,8,10H2,1H3;1-3,8-9H,(H,10,11)/t15-;/m1./s1
InChIKeyZCBLPKZMEHTNMS-XFULWGLBSA-N
XLogP4.47
TPSA107.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.95
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Analyze 2,5-dihydroxybenzoic acid;methyl (2R)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate 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

methyl (2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate;propan-2-one
CID 69368303
methyl (2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate phosphate
CID 66547197
(4-hydroxyphenyl) formate;methyl (2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate
CID 42601929
ethoxyethane;methyl 2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate
CID 174665501
deuteriomethyl (2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate
CID 141350312
benzenesulfonic acid;1,4-dioxane;methyl (2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate
CID 87986731
2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetic acid;methyl acetate
CID 68877762
[(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
ethyl hydrogen sulfate;methyl (2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate
CID 10388943
ethyl (2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate
CID 71124360
methyl (2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate;naphthalene-1,5-disulfonic acid;hydrate
CID 46224497
bis(methyl (2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate);naphthalene-1,5-disulfonic acid;dihydrate
CID 164888929

Frequently Asked Questions

What is the IUPAC name of 2,5-dihydroxybenzoic acid;methyl (2R)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate?
The IUPAC name of 2,5-dihydroxybenzoic acid;methyl (2R)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate (CID 10412684) is 2,5-dihydroxybenzoic acid;methyl (2R)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate.
What is the SMILES notation for 2,5-dihydroxybenzoic acid;methyl (2R)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate?
The canonical SMILES for 2,5-dihydroxybenzoic acid;methyl (2R)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate is COC(=O)[C@@H](c1ccccc1Cl)N1CCc2sccc2C1.O=C(O)c1cc(O)ccc1O.
What is the InChIKey of 2,5-dihydroxybenzoic acid;methyl (2R)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate?
The InChIKey is ZCBLPKZMEHTNMS-XFULWGLBSA-N. The full InChI is InChI=1S/C16H16ClNO2S.C7H6O4/c1-20-16(19)15(12-4-2-3-5-13(12)17)18-8-6-14-11(10-18)7-9-21-14;8-4-1-2-6(9)5(3-4)7(10)11/h2-5,7,9,15H,6,8,10H2,1H3;1-3,8-9H,(H,10,11)/t15-;/m1./s1.
What are the key properties of 2,5-dihydroxybenzoic acid;methyl (2R)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate?
2,5-dihydroxybenzoic acid;methyl (2R)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate has a molecular weight of 475.95 g/mol, XLogP of 4.47, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dihydroxybenzoic acid;methyl (2R)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate is sourced from PubChem (CID 10412684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).