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

C19H22ClNO3S — CID 69368303

IUPACmethyl (2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate;propan-2-one
SMILESCC(C)=O.COC(=O)[C@H](c1ccccc1Cl)N1CCc2sccc2C1
InChIInChI=1S/C16H16ClNO2S.C3H6O/c1-20-16(19)15(12-4-2-3-5-13(12)17)18-8-6-14-11(10-18)7-9-21-14;1-3(2)4/h2-5,7,9,15H,6,8,10H2,1H3;1-2H3/t15-;/m0./s1
InChIKeyXWVQFKGWGXSXCF-RSAXXLAASA-N
MW379.91 g/mol
LogP4.27
Rot. Bonds3

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

methyl (2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate;propan-2-one (PubChem CID 69368303) has the molecular formula C19H22ClNO3S and a molecular weight of 379.91 g/mol. Its IUPAC name is methyl (2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate;propan-2-one.

Molecular Properties

Compound Namemethyl (2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate;propan-2-one
PubChem CID69368303
Molecular FormulaC19H22ClNO3S
Molecular Weight379.91 g/mol
Exact Mass379.10
IUPAC Namemethyl (2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate;propan-2-one
SMILESCC(C)=O.COC(=O)[C@H](c1ccccc1Cl)N1CCc2sccc2C1
InChIInChI=1S/C16H16ClNO2S.C3H6O/c1-20-16(19)15(12-4-2-3-5-13(12)17)18-8-6-14-11(10-18)7-9-21-14;1-3(2)4/h2-5,7,9,15H,6,8,10H2,1H3;1-2H3/t15-;/m0./s1
InChIKeyXWVQFKGWGXSXCF-RSAXXLAASA-N
XLogP4.27
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.91
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate phosphate
CID 66547197
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
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
(1R)-1-(2-chlorophenyl)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-2-one
CID 59985948
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
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
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
(4-hydroxyphenyl) formate;methyl (2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate
CID 42601929
2,5-dihydroxybenzoic acid;methyl (2R)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate
CID 10412684

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate;propan-2-one?
The IUPAC name of methyl (2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate;propan-2-one (CID 69368303) is methyl (2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate;propan-2-one.
What is the SMILES notation for methyl (2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate;propan-2-one?
The canonical SMILES for methyl (2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate;propan-2-one is CC(C)=O.COC(=O)[C@H](c1ccccc1Cl)N1CCc2sccc2C1.
What is the InChIKey of methyl (2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate;propan-2-one?
The InChIKey is XWVQFKGWGXSXCF-RSAXXLAASA-N. The full InChI is InChI=1S/C16H16ClNO2S.C3H6O/c1-20-16(19)15(12-4-2-3-5-13(12)17)18-8-6-14-11(10-18)7-9-21-14;1-3(2)4/h2-5,7,9,15H,6,8,10H2,1H3;1-2H3/t15-;/m0./s1.
What are the key properties of methyl (2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate;propan-2-one?
methyl (2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate;propan-2-one has a molecular weight of 379.91 g/mol, XLogP of 4.27, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate;propan-2-one is sourced from PubChem (CID 69368303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).