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

C18H18ClNO4S — CID 57387803

IUPACmethyl (2R)-2-(2-acetyloxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(2-chlorophenyl)acetate
SMILESCOC(=O)[C@@H](c1ccccc1Cl)N1CCc2sc(OC(C)=O)cc2C1
InChIInChI=1S/C18H18ClNO4S/c1-11(21)24-16-9-12-10-20(8-7-15(12)25-16)17(18(22)23-2)13-5-3-4-6-14(13)19/h3-6,9,17H,7-8,10H2,1-2H3/t17-/m1/s1
InChIKeyGNHHCBSBCDGWND-QGZVFWFLSA-N
MW379.87 g/mol
LogP3.60
Rot. Bonds4

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

methyl (2R)-2-(2-acetyloxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(2-chlorophenyl)acetate (PubChem CID 57387803) has the molecular formula C18H18ClNO4S and a molecular weight of 379.87 g/mol. Its IUPAC name is methyl (2R)-2-(2-acetyloxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(2-chlorophenyl)acetate.

Molecular Properties

Compound Namemethyl (2R)-2-(2-acetyloxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(2-chlorophenyl)acetate
PubChem CID57387803
Molecular FormulaC18H18ClNO4S
Molecular Weight379.87 g/mol
Exact Mass379.06
IUPAC Namemethyl (2R)-2-(2-acetyloxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(2-chlorophenyl)acetate
SMILESCOC(=O)[C@@H](c1ccccc1Cl)N1CCc2sc(OC(C)=O)cc2C1
InChIInChI=1S/C18H18ClNO4S/c1-11(21)24-16-9-12-10-20(8-7-15(12)25-16)17(18(22)23-2)13-5-3-4-6-14(13)19/h3-6,9,17H,7-8,10H2,1-2H3/t17-/m1/s1
InChIKeyGNHHCBSBCDGWND-QGZVFWFLSA-N
XLogP3.60
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.87
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-(2-acetyloxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(2-chlorophenyl)acetate?
The IUPAC name of methyl (2R)-2-(2-acetyloxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(2-chlorophenyl)acetate (CID 57387803) is methyl (2R)-2-(2-acetyloxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(2-chlorophenyl)acetate.
What is the SMILES notation for methyl (2R)-2-(2-acetyloxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(2-chlorophenyl)acetate?
The canonical SMILES for methyl (2R)-2-(2-acetyloxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(2-chlorophenyl)acetate is COC(=O)[C@@H](c1ccccc1Cl)N1CCc2sc(OC(C)=O)cc2C1.
What is the InChIKey of methyl (2R)-2-(2-acetyloxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(2-chlorophenyl)acetate?
The InChIKey is GNHHCBSBCDGWND-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H18ClNO4S/c1-11(21)24-16-9-12-10-20(8-7-15(12)25-16)17(18(22)23-2)13-5-3-4-6-14(13)19/h3-6,9,17H,7-8,10H2,1-2H3/t17-/m1/s1.
What are the key properties of methyl (2R)-2-(2-acetyloxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(2-chlorophenyl)acetate?
methyl (2R)-2-(2-acetyloxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(2-chlorophenyl)acetate has a molecular weight of 379.87 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-(2-acetyloxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(2-chlorophenyl)acetate is sourced from PubChem (CID 57387803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).