[5-[(1S)-1-(2-chlorophenyl)-2-oxo-2-(trideuteriomethoxy)ethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] pyrrolidine-1-carboxylate

C21H23ClN2O4S — CID 77105993

IUPAC[5-[(1S)-1-(2-chlorophenyl)-2-oxo-2-(trideuteriomethoxy)ethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] pyrrolidine-1-carboxylate
SMILES[2H]C([2H])([2H])OC(=O)[C@H](c1ccccc1Cl)N1CCc2sc(OC(=O)N3CCCC3)cc2C1
InChIInChI=1S/C21H23ClN2O4S/c1-27-20(25)19(15-6-2-3-7-16(15)22)24-11-8-17-14(13-24)12-18(29-17)28-21(26)23-9-4-5-10-23/h2-3,6-7,12,19H,4-5,8-11,13H2,1H3/t19-/m0/s1/i1D3
InChIKeyMKRGETVAXCLTGX-COJYBMMNSA-N
MW437.96 g/mol
LogP4.27
Rot. Bonds5

About [5-[(1S)-1-(2-chlorophenyl)-2-oxo-2-(trideuteriomethoxy)ethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] pyrrolidine-1-carboxylate

[5-[(1S)-1-(2-chlorophenyl)-2-oxo-2-(trideuteriomethoxy)ethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] pyrrolidine-1-carboxylate (PubChem CID 77105993) has the molecular formula C21H23ClN2O4S and a molecular weight of 437.96 g/mol. Its IUPAC name is [5-[(1S)-1-(2-chlorophenyl)-2-oxo-2-(trideuteriomethoxy)ethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name[5-[(1S)-1-(2-chlorophenyl)-2-oxo-2-(trideuteriomethoxy)ethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] pyrrolidine-1-carboxylate
PubChem CID77105993
Molecular FormulaC21H23ClN2O4S
Molecular Weight437.96 g/mol
Exact Mass437.13
IUPAC Name[5-[(1S)-1-(2-chlorophenyl)-2-oxo-2-(trideuteriomethoxy)ethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] pyrrolidine-1-carboxylate
SMILES[2H]C([2H])([2H])OC(=O)[C@H](c1ccccc1Cl)N1CCc2sc(OC(=O)N3CCCC3)cc2C1
InChIInChI=1S/C21H23ClN2O4S/c1-27-20(25)19(15-6-2-3-7-16(15)22)24-11-8-17-14(13-24)12-18(29-17)28-21(26)23-9-4-5-10-23/h2-3,6-7,12,19H,4-5,8-11,13H2,1H3/t19-/m0/s1/i1D3
InChIKeyMKRGETVAXCLTGX-COJYBMMNSA-N
XLogP4.27
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.96
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [5-[(1S)-1-(2-chlorophenyl)-2-oxo-2-(trideuteriomethoxy)ethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] pyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-[(1S)-1-(2-chlorophenyl)-2-oxo-2-(trideuteriomethoxy)ethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] pyrrolidine-1-carboxylate?
The IUPAC name of [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) is [5-[(1S)-1-(2-chlorophenyl)-2-oxo-2-(trideuteriomethoxy)ethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] pyrrolidine-1-carboxylate.
What is the SMILES notation for [5-[(1S)-1-(2-chlorophenyl)-2-oxo-2-(trideuteriomethoxy)ethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] pyrrolidine-1-carboxylate?
The canonical SMILES for [5-[(1S)-1-(2-chlorophenyl)-2-oxo-2-(trideuteriomethoxy)ethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] pyrrolidine-1-carboxylate is [2H]C([2H])([2H])OC(=O)[C@H](c1ccccc1Cl)N1CCc2sc(OC(=O)N3CCCC3)cc2C1.
What is the InChIKey of [5-[(1S)-1-(2-chlorophenyl)-2-oxo-2-(trideuteriomethoxy)ethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] pyrrolidine-1-carboxylate?
The InChIKey is MKRGETVAXCLTGX-COJYBMMNSA-N. The full InChI is InChI=1S/C21H23ClN2O4S/c1-27-20(25)19(15-6-2-3-7-16(15)22)24-11-8-17-14(13-24)12-18(29-17)28-21(26)23-9-4-5-10-23/h2-3,6-7,12,19H,4-5,8-11,13H2,1H3/t19-/m0/s1/i1D3.
What are the key properties of [5-[(1S)-1-(2-chlorophenyl)-2-oxo-2-(trideuteriomethoxy)ethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] pyrrolidine-1-carboxylate?
[5-[(1S)-1-(2-chlorophenyl)-2-oxo-2-(trideuteriomethoxy)ethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] pyrrolidine-1-carboxylate has a molecular weight of 437.96 g/mol, XLogP of 4.27, 5 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-oxo-2-(trideuteriomethoxy)ethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] pyrrolidine-1-carboxylate is sourced from PubChem (CID 77105993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).