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

C18H18ClNO4S — CID 77105398

IUPACtrideuteriomethyl (2S)-2-(2-acetyloxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(2-chlorophenyl)acetate
SMILES[2H]C([2H])([2H])OC(=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-/m0/s1/i2D3
InChIKeyGNHHCBSBCDGWND-GUBGJCPWSA-N
MW382.88 g/mol
LogP3.60
Rot. Bonds5

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

trideuteriomethyl (2S)-2-(2-acetyloxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(2-chlorophenyl)acetate (PubChem CID 77105398) has the molecular formula C18H18ClNO4S and a molecular weight of 382.88 g/mol. Its IUPAC name is trideuteriomethyl (2S)-2-(2-acetyloxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(2-chlorophenyl)acetate.

Molecular Properties

Compound Nametrideuteriomethyl (2S)-2-(2-acetyloxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(2-chlorophenyl)acetate
PubChem CID77105398
Molecular FormulaC18H18ClNO4S
Molecular Weight382.88 g/mol
Exact Mass382.08
IUPAC Nametrideuteriomethyl (2S)-2-(2-acetyloxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(2-chlorophenyl)acetate
SMILES[2H]C([2H])([2H])OC(=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-/m0/s1/i2D3
InChIKeyGNHHCBSBCDGWND-GUBGJCPWSA-N
XLogP3.60
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.88
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (2R)-2-(2-acetyloxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(2-chlorophenyl)acetate
CID 57387803
[5-[(1S)-1-(2-chlorophenyl)-2-oxo-2-(trideuteriomethoxy)ethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] pyrrolidine-1-carboxylate
CID 77105993
2-(2-acetyloxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(2-chlorophenyl)acetic acid;hydrochloride
CID 71082518
methyl 2-(2-chlorophenyl)-2-(2-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate
CID 77247889
acetyl acetate;methyl 2-(2-acetyloxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(2-chlorophenyl)acetate;methyl 2-(2-chlorophenyl)-2-(2-oxo-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-5-yl)acetate
CID 159735645
[5-[1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] 2-phenylprop-2-enoate
CID 175038997
[5-[1-(2-fluorophenyl)-2-oxopropyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] acetate;hydrochloride
CID 171381090
[5-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] 4-propylpiperazine-1-carboxylate
CID 175915615
methyl (2S)-2-(2-chlorophenyl)-2-[2-(2-oxidooxaphosphiren-2-ium-3-yl)oxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetate
CID 156703737
[5-[(1S)-2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] acetate
CID 51371330
[5-[(1R)-2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] acetate;hydrochloride
CID 73416264
deuteriomethyl (2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate
CID 141350312

Frequently Asked Questions

What is the IUPAC name of trideuteriomethyl (2S)-2-(2-acetyloxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(2-chlorophenyl)acetate?
The IUPAC name of trideuteriomethyl (2S)-2-(2-acetyloxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(2-chlorophenyl)acetate (CID 77105398) is trideuteriomethyl (2S)-2-(2-acetyloxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(2-chlorophenyl)acetate.
What is the SMILES notation for trideuteriomethyl (2S)-2-(2-acetyloxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(2-chlorophenyl)acetate?
The canonical SMILES for trideuteriomethyl (2S)-2-(2-acetyloxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(2-chlorophenyl)acetate is [2H]C([2H])([2H])OC(=O)[C@H](c1ccccc1Cl)N1CCc2sc(OC(C)=O)cc2C1.
What is the InChIKey of trideuteriomethyl (2S)-2-(2-acetyloxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(2-chlorophenyl)acetate?
The InChIKey is GNHHCBSBCDGWND-GUBGJCPWSA-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-/m0/s1/i2D3.
What are the key properties of trideuteriomethyl (2S)-2-(2-acetyloxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(2-chlorophenyl)acetate?
trideuteriomethyl (2S)-2-(2-acetyloxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(2-chlorophenyl)acetate has a molecular weight of 382.88 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trideuteriomethyl (2S)-2-(2-acetyloxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(2-chlorophenyl)acetate is sourced from PubChem (CID 77105398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).