[(1S)-1-(3,5-dichlorophenyl)-2-methoxy-2-oxoethyl] thiophene-3-carboxylate

C14H10Cl2O4S — CID 96999053

IUPAC[(1S)-1-(3,5-dichlorophenyl)-2-methoxy-2-oxoethyl] thiophene-3-carboxylate
SMILESCOC(=O)[C@@H](OC(=O)c1ccsc1)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C14H10Cl2O4S/c1-19-14(18)12(9-4-10(15)6-11(16)5-9)20-13(17)8-2-3-21-7-8/h2-7,12H,1H3/t12-/m0/s1
InChIKeyJSJUPINWUCLZAK-LBPRGKRZSA-N
MW345.20 g/mol
LogP4.13
Rot. Bonds4

About [(1S)-1-(3,5-dichlorophenyl)-2-methoxy-2-oxoethyl] thiophene-3-carboxylate

[(1S)-1-(3,5-dichlorophenyl)-2-methoxy-2-oxoethyl] thiophene-3-carboxylate (PubChem CID 96999053) has the molecular formula C14H10Cl2O4S and a molecular weight of 345.20 g/mol. Its IUPAC name is [(1S)-1-(3,5-dichlorophenyl)-2-methoxy-2-oxoethyl] thiophene-3-carboxylate.

Molecular Properties

Compound Name[(1S)-1-(3,5-dichlorophenyl)-2-methoxy-2-oxoethyl] thiophene-3-carboxylate
PubChem CID96999053
Molecular FormulaC14H10Cl2O4S
Molecular Weight345.20 g/mol
Exact Mass343.97
IUPAC Name[(1S)-1-(3,5-dichlorophenyl)-2-methoxy-2-oxoethyl] thiophene-3-carboxylate
SMILESCOC(=O)[C@@H](OC(=O)c1ccsc1)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C14H10Cl2O4S/c1-19-14(18)12(9-4-10(15)6-11(16)5-9)20-13(17)8-2-3-21-7-8/h2-7,12H,1H3/t12-/m0/s1
InChIKeyJSJUPINWUCLZAK-LBPRGKRZSA-N
XLogP4.13
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.20
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(1S)-1-(3,5-dichlorophenyl)-2-methoxy-2-oxoethyl] thiophene-3-carboxylate 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 2-bromo-2-(3,5-dichlorophenyl)acetate
CID 77174840
methyl (2S)-2-bromo-2-thiophen-3-ylacetate
CID 99645005
[(1R)-2-methoxy-2-oxo-1-phenylethyl] benzoate
CID 11747638
4-methyl-2-propan-2-yl-3-thiophen-3-ylpent-2-enamide
CID 174444855
[(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] thiophene-3-carboxylate
CID 9383459
[(2R)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] thiophene-3-carboxylate
CID 9383453
(3-chloro-5-methylphenyl)-thiophen-3-ylmethanone
CID 114975196
methyl (2R)-2-methyl-3-sulfanyl-3-thiophen-3-ylpropanoate
CID 59948768
(2-methoxy-2-oxo-1-phenylethyl) 4-chloro-3-methylsulfonylbenzoate
CID 43023367
methyl thiophene-3-carboxylate;N'-propan-2-ylthiophene-3-carbohydrazide;thiophene-3-carbohydrazide
CID 158983100
methyl 2-(methylamino)-2-thiophen-3-ylacetate
CID 60787726
[(1S)-2-methoxy-2-oxo-1-phenylethyl] 4-carbamoylbenzoate
CID 30929559

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(3,5-dichlorophenyl)-2-methoxy-2-oxoethyl] thiophene-3-carboxylate?
The IUPAC name of [(1S)-1-(3,5-dichlorophenyl)-2-methoxy-2-oxoethyl] thiophene-3-carboxylate (CID 96999053) is [(1S)-1-(3,5-dichlorophenyl)-2-methoxy-2-oxoethyl] thiophene-3-carboxylate.
What is the SMILES notation for [(1S)-1-(3,5-dichlorophenyl)-2-methoxy-2-oxoethyl] thiophene-3-carboxylate?
The canonical SMILES for [(1S)-1-(3,5-dichlorophenyl)-2-methoxy-2-oxoethyl] thiophene-3-carboxylate is COC(=O)[C@@H](OC(=O)c1ccsc1)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of [(1S)-1-(3,5-dichlorophenyl)-2-methoxy-2-oxoethyl] thiophene-3-carboxylate?
The InChIKey is JSJUPINWUCLZAK-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H10Cl2O4S/c1-19-14(18)12(9-4-10(15)6-11(16)5-9)20-13(17)8-2-3-21-7-8/h2-7,12H,1H3/t12-/m0/s1.
What are the key properties of [(1S)-1-(3,5-dichlorophenyl)-2-methoxy-2-oxoethyl] thiophene-3-carboxylate?
[(1S)-1-(3,5-dichlorophenyl)-2-methoxy-2-oxoethyl] thiophene-3-carboxylate has a molecular weight of 345.20 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(3,5-dichlorophenyl)-2-methoxy-2-oxoethyl] thiophene-3-carboxylate is sourced from PubChem (CID 96999053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).