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

C24H22ClNO4S — CID 53378364

IUPACmethyl (2S)-2-(2-chlorophenyl)-2-[2-(2-phenylacetyl)oxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetate
SMILESCOC(=O)[C@H](c1ccccc1Cl)N1CCc2sc(OC(=O)Cc3ccccc3)cc2C1
InChIInChI=1S/C24H22ClNO4S/c1-29-24(28)23(18-9-5-6-10-19(18)25)26-12-11-20-17(15-26)14-22(31-20)30-21(27)13-16-7-3-2-4-8-16/h2-10,14,23H,11-13,15H2,1H3/t23-/m0/s1
InChIKeyZZIDULBKETWXKH-QHCPKHFHSA-N
MW455.96 g/mol
LogP4.82
Rot. Bonds6

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

methyl (2S)-2-(2-chlorophenyl)-2-[2-(2-phenylacetyl)oxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetate (PubChem CID 53378364) has the molecular formula C24H22ClNO4S and a molecular weight of 455.96 g/mol. Its IUPAC name is methyl (2S)-2-(2-chlorophenyl)-2-[2-(2-phenylacetyl)oxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetate.

Molecular Properties

Compound Namemethyl (2S)-2-(2-chlorophenyl)-2-[2-(2-phenylacetyl)oxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetate
PubChem CID53378364
Molecular FormulaC24H22ClNO4S
Molecular Weight455.96 g/mol
Exact Mass455.10
IUPAC Namemethyl (2S)-2-(2-chlorophenyl)-2-[2-(2-phenylacetyl)oxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetate
SMILESCOC(=O)[C@H](c1ccccc1Cl)N1CCc2sc(OC(=O)Cc3ccccc3)cc2C1
InChIInChI=1S/C24H22ClNO4S/c1-29-24(28)23(18-9-5-6-10-19(18)25)26-12-11-20-17(15-26)14-22(31-20)30-21(27)13-16-7-3-2-4-8-16/h2-10,14,23H,11-13,15H2,1H3/t23-/m0/s1
InChIKeyZZIDULBKETWXKH-QHCPKHFHSA-N
XLogP4.82
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.96
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(2-chlorophenyl)-2-[2-(2-phenylacetyl)oxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetate?
The IUPAC name of methyl (2S)-2-(2-chlorophenyl)-2-[2-(2-phenylacetyl)oxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetate (CID 53378364) is methyl (2S)-2-(2-chlorophenyl)-2-[2-(2-phenylacetyl)oxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetate.
What is the SMILES notation for methyl (2S)-2-(2-chlorophenyl)-2-[2-(2-phenylacetyl)oxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetate?
The canonical SMILES for methyl (2S)-2-(2-chlorophenyl)-2-[2-(2-phenylacetyl)oxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetate is COC(=O)[C@H](c1ccccc1Cl)N1CCc2sc(OC(=O)Cc3ccccc3)cc2C1.
What is the InChIKey of methyl (2S)-2-(2-chlorophenyl)-2-[2-(2-phenylacetyl)oxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetate?
The InChIKey is ZZIDULBKETWXKH-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H22ClNO4S/c1-29-24(28)23(18-9-5-6-10-19(18)25)26-12-11-20-17(15-26)14-22(31-20)30-21(27)13-16-7-3-2-4-8-16/h2-10,14,23H,11-13,15H2,1H3/t23-/m0/s1.
What are the key properties of methyl (2S)-2-(2-chlorophenyl)-2-[2-(2-phenylacetyl)oxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetate?
methyl (2S)-2-(2-chlorophenyl)-2-[2-(2-phenylacetyl)oxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetate has a molecular weight of 455.96 g/mol, XLogP of 4.82, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(2-chlorophenyl)-2-[2-(2-phenylacetyl)oxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetate is sourced from PubChem (CID 53378364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).