[5-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] 2,2-dimethylpropanoate

C21H24ClNO4S — CID 53378257

IUPAC[5-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] 2,2-dimethylpropanoate
SMILESCOC(=O)[C@H](c1ccccc1Cl)N1CCc2sc(OC(=O)C(C)(C)C)cc2C1
InChIInChI=1S/C21H24ClNO4S/c1-21(2,3)20(25)27-17-11-13-12-23(10-9-16(13)28-17)18(19(24)26-4)14-7-5-6-8-15(14)22/h5-8,11,18H,9-10,12H2,1-4H3/t18-/m0/s1
InChIKeyTWYSCOSMNZQGFA-SFHVURJKSA-N
MW421.95 g/mol
LogP4.63
Rot. Bonds4

About [5-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] 2,2-dimethylpropanoate

[5-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] 2,2-dimethylpropanoate (PubChem CID 53378257) has the molecular formula C21H24ClNO4S and a molecular weight of 421.95 g/mol. Its IUPAC name is [5-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[5-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] 2,2-dimethylpropanoate
PubChem CID53378257
Molecular FormulaC21H24ClNO4S
Molecular Weight421.95 g/mol
Exact Mass421.11
IUPAC Name[5-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] 2,2-dimethylpropanoate
SMILESCOC(=O)[C@H](c1ccccc1Cl)N1CCc2sc(OC(=O)C(C)(C)C)cc2C1
InChIInChI=1S/C21H24ClNO4S/c1-21(2,3)20(25)27-17-11-13-12-23(10-9-16(13)28-17)18(19(24)26-4)14-7-5-6-8-15(14)22/h5-8,11,18H,9-10,12H2,1-4H3/t18-/m0/s1
InChIKeyTWYSCOSMNZQGFA-SFHVURJKSA-N
XLogP4.63
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.95
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [5-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] 2,2-dimethylpropanoate?
The IUPAC name of [5-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] 2,2-dimethylpropanoate (CID 53378257) is [5-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [5-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [5-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] 2,2-dimethylpropanoate is COC(=O)[C@H](c1ccccc1Cl)N1CCc2sc(OC(=O)C(C)(C)C)cc2C1.
What is the InChIKey of [5-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] 2,2-dimethylpropanoate?
The InChIKey is TWYSCOSMNZQGFA-SFHVURJKSA-N. The full InChI is InChI=1S/C21H24ClNO4S/c1-21(2,3)20(25)27-17-11-13-12-23(10-9-16(13)28-17)18(19(24)26-4)14-7-5-6-8-15(14)22/h5-8,11,18H,9-10,12H2,1-4H3/t18-/m0/s1.
What are the key properties of [5-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] 2,2-dimethylpropanoate?
[5-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] 2,2-dimethylpropanoate has a molecular weight of 421.95 g/mol, XLogP of 4.63, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 53378257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).