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

C20H22ClNO4S — CID 53378256

IUPAC[5-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] butanoate
SMILESCCCC(=O)Oc1cc2c(s1)CCN([C@H](C(=O)OC)c1ccccc1Cl)C2
InChIInChI=1S/C20H22ClNO4S/c1-3-6-17(23)26-18-11-13-12-22(10-9-16(13)27-18)19(20(24)25-2)14-7-4-5-8-15(14)21/h4-5,7-8,11,19H,3,6,9-10,12H2,1-2H3/t19-/m0/s1
InChIKeySYHVSKZACFAAIH-IBGZPJMESA-N
MW407.92 g/mol
LogP4.38
Rot. Bonds6

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

[5-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] butanoate (PubChem CID 53378256) has the molecular formula C20H22ClNO4S and a molecular weight of 407.92 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] butanoate.

Molecular Properties

Compound Name[5-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] butanoate
PubChem CID53378256
Molecular FormulaC20H22ClNO4S
Molecular Weight407.92 g/mol
Exact Mass407.10
IUPAC Name[5-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] butanoate
SMILESCCCC(=O)Oc1cc2c(s1)CCN([C@H](C(=O)OC)c1ccccc1Cl)C2
InChIInChI=1S/C20H22ClNO4S/c1-3-6-17(23)26-18-11-13-12-22(10-9-16(13)27-18)19(20(24)25-2)14-7-4-5-8-15(14)21/h4-5,7-8,11,19H,3,6,9-10,12H2,1-2H3/t19-/m0/s1
InChIKeySYHVSKZACFAAIH-IBGZPJMESA-N
XLogP4.38
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.92
LogP ≤ 54.38
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] butanoate?
The IUPAC name of [5-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] butanoate (CID 53378256) is [5-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] butanoate.
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] butanoate?
The canonical SMILES for [5-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] butanoate is CCCC(=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] butanoate?
The InChIKey is SYHVSKZACFAAIH-IBGZPJMESA-N. The full InChI is InChI=1S/C20H22ClNO4S/c1-3-6-17(23)26-18-11-13-12-22(10-9-16(13)27-18)19(20(24)25-2)14-7-4-5-8-15(14)21/h4-5,7-8,11,19H,3,6,9-10,12H2,1-2H3/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] butanoate?
[5-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] butanoate has a molecular weight of 407.92 g/mol, XLogP of 4.38, 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] butanoate is sourced from PubChem (CID 53378256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).