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

C22H26ClNO4S — CID 53378258

IUPAC[5-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)Oc1cc2c(s1)CCN([C@H](C(=O)OC)c1ccccc1Cl)C2
InChIInChI=1S/C22H26ClNO4S/c1-5-22(2,3)21(26)28-18-12-14-13-24(11-10-17(14)29-18)19(20(25)27-4)15-8-6-7-9-16(15)23/h6-9,12,19H,5,10-11,13H2,1-4H3/t19-/m0/s1
InChIKeyQMXFQSJTYAEYQD-IBGZPJMESA-N
MW435.97 g/mol
LogP5.02
Rot. Bonds6

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

[5-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] 2,2-dimethylbutanoate (PubChem CID 53378258) has the molecular formula C22H26ClNO4S and a molecular weight of 435.97 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-dimethylbutanoate.

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-dimethylbutanoate
PubChem CID53378258
Molecular FormulaC22H26ClNO4S
Molecular Weight435.97 g/mol
Exact Mass435.13
IUPAC Name[5-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)Oc1cc2c(s1)CCN([C@H](C(=O)OC)c1ccccc1Cl)C2
InChIInChI=1S/C22H26ClNO4S/c1-5-22(2,3)21(26)28-18-12-14-13-24(11-10-17(14)29-18)19(20(25)27-4)15-8-6-7-9-16(15)23/h6-9,12,19H,5,10-11,13H2,1-4H3/t19-/m0/s1
InChIKeyQMXFQSJTYAEYQD-IBGZPJMESA-N
XLogP5.02
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.97
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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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-dimethylbutanoate?
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-dimethylbutanoate (CID 53378258) is [5-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] 2,2-dimethylbutanoate.
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-dimethylbutanoate?
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-dimethylbutanoate is CCC(C)(C)C(=O)Oc1cc2c(s1)CCN([C@H](C(=O)OC)c1ccccc1Cl)C2.
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-dimethylbutanoate?
The InChIKey is QMXFQSJTYAEYQD-IBGZPJMESA-N. The full InChI is InChI=1S/C22H26ClNO4S/c1-5-22(2,3)21(26)28-18-12-14-13-24(11-10-17(14)29-18)19(20(25)27-4)15-8-6-7-9-16(15)23/h6-9,12,19H,5,10-11,13H2,1-4H3/t19-/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-dimethylbutanoate?
[5-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] 2,2-dimethylbutanoate has a molecular weight of 435.97 g/mol, XLogP of 5.02, 6 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-dimethylbutanoate is sourced from PubChem (CID 53378258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).