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

C18H20ClNO4S — CID 68877762

IUPAC2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetic acid;methyl acetate
SMILESCOC(C)=O.O=C(O)C(c1ccccc1Cl)N1CCc2sccc2C1
InChIInChI=1S/C15H14ClNO2S.C3H6O2/c16-12-4-2-1-3-11(12)14(15(18)19)17-7-5-13-10(9-17)6-8-20-13;1-3(4)5-2/h1-4,6,8,14H,5,7,9H2,(H,18,19);1-2H3
InChIKeyWTGOQZSMLLBNKI-UHFFFAOYSA-N
MW381.88 g/mol
LogP3.76
Rot. Bonds3

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

2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetic acid;methyl acetate (PubChem CID 68877762) has the molecular formula C18H20ClNO4S and a molecular weight of 381.88 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetic acid;methyl acetate.

Molecular Properties

Compound Name2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetic acid;methyl acetate
PubChem CID68877762
Molecular FormulaC18H20ClNO4S
Molecular Weight381.88 g/mol
Exact Mass381.08
IUPAC Name2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetic acid;methyl acetate
SMILESCOC(C)=O.O=C(O)C(c1ccccc1Cl)N1CCc2sccc2C1
InChIInChI=1S/C15H14ClNO2S.C3H6O2/c16-12-4-2-1-3-11(12)14(15(18)19)17-7-5-13-10(9-17)6-8-20-13;1-3(4)5-2/h1-4,6,8,14H,5,7,9H2,(H,18,19);1-2H3
InChIKeyWTGOQZSMLLBNKI-UHFFFAOYSA-N
XLogP3.76
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.88
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetic acid;hydrochloride
CID 23106048
2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetic acid;hydrate;hydrochloride
CID 70104720
methyl (2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate;propan-2-one
CID 69368303
(1R)-1-(2-chlorophenyl)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-2-one
CID 59985948
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;perchloric acid
CID 87203169
methyl (2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate phosphate
CID 66547197
[(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
deuteriomethyl (2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate
CID 141350312
ethoxyethane;methyl 2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate
CID 174665501
ethyl (2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate
CID 71124360
2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-pyrrolidin-1-ylethanone
CID 13274794

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;methyl acetate?
The IUPAC name of 2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetic acid;methyl acetate (CID 68877762) is 2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetic acid;methyl acetate.
What is the SMILES notation for 2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetic acid;methyl acetate?
The canonical SMILES for 2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetic acid;methyl acetate is COC(C)=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;methyl acetate?
The InChIKey is WTGOQZSMLLBNKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNO2S.C3H6O2/c16-12-4-2-1-3-11(12)14(15(18)19)17-7-5-13-10(9-17)6-8-20-13;1-3(4)5-2/h1-4,6,8,14H,5,7,9H2,(H,18,19);1-2H3.
What are the key properties of 2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetic acid;methyl acetate?
2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetic acid;methyl acetate has a molecular weight of 381.88 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 5 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;methyl acetate is sourced from PubChem (CID 68877762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).