4-[2-[[3-cyano-6-ethyl-5-[(3-fluorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]amino]-2-oxoethyl]benzenesulfinate

C25H23FN3O3S2- — CID 167297795

IUPAC4-[2-[[3-cyano-6-ethyl-5-[(3-fluorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]amino]-2-oxoethyl]benzenesulfinate
SMILESCCC1Cc2sc(NC(=O)Cc3ccc(S(=O)[O-])cc3)c(C#N)c2CN1Cc1cccc(F)c1
InChIInChI=1S/C25H24FN3O3S2/c1-2-19-12-23-22(15-29(19)14-17-4-3-5-18(26)10-17)21(13-27)25(33-23)28-24(30)11-16-6-8-20(9-7-16)34(31)32/h3-10,19H,2,11-12,14-15H2,1H3,(H,28,30)(H,31,32)/p-1
InChIKeyKIHLKMVHYDOYDX-UHFFFAOYSA-M
MW496.61 g/mol
LogP4.51
Rot. Bonds7

About 4-[2-[[3-cyano-6-ethyl-5-[(3-fluorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]amino]-2-oxoethyl]benzenesulfinate

4-[2-[[3-cyano-6-ethyl-5-[(3-fluorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]amino]-2-oxoethyl]benzenesulfinate (PubChem CID 167297795) has the molecular formula C25H23FN3O3S2- and a molecular weight of 496.61 g/mol. Its IUPAC name is 4-[2-[[3-cyano-6-ethyl-5-[(3-fluorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]amino]-2-oxoethyl]benzenesulfinate.

Molecular Properties

Compound Name4-[2-[[3-cyano-6-ethyl-5-[(3-fluorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]amino]-2-oxoethyl]benzenesulfinate
PubChem CID167297795
Molecular FormulaC25H23FN3O3S2-
Molecular Weight496.61 g/mol
Exact Mass496.12
IUPAC Name4-[2-[[3-cyano-6-ethyl-5-[(3-fluorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]amino]-2-oxoethyl]benzenesulfinate
SMILESCCC1Cc2sc(NC(=O)Cc3ccc(S(=O)[O-])cc3)c(C#N)c2CN1Cc1cccc(F)c1
InChIInChI=1S/C25H24FN3O3S2/c1-2-19-12-23-22(15-29(19)14-17-4-3-5-18(26)10-17)21(13-27)25(33-23)28-24(30)11-16-6-8-20(9-7-16)34(31)32/h3-10,19H,2,11-12,14-15H2,1H3,(H,28,30)(H,31,32)/p-1
InChIKeyKIHLKMVHYDOYDX-UHFFFAOYSA-M
XLogP4.51
TPSA96.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.61
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

N-[3-cyano-5-[(3,5-difluorophenyl)methyl]-6-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-2-(4-sulfamoylphenyl)acetamide
CID 162512170
5-[(3-fluorophenyl)methyl]-6-methyl-2-(methylamino)-6,7-dihydro-4H-thieno[3,2-c]pyridine-3-carbonitrile
CID 146285716
N-[3-cyano-5-[(3-fluorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-2-(3-cyano-4-methylsulfanylphenyl)acetamide
CID 167297861
2-(2-chloro-5-methoxyphenyl)-N-[3-cyano-5-[(3-fluorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]acetamide
CID 146279856
N-[3-cyano-5-[(3-fluorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-2-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)acetamide
CID 146864182
N-[3-cyano-6-[(3-fluorophenyl)methyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl]-2-(4-sulfamoylphenyl)acetamide
CID 163970793
N-[6-[(2-chloro-4-fluorophenyl)methyl]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(4-sulfinamoylphenyl)acetamide
CID 167297886
[3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxopropyl]-[(3-fluorophenyl)methyl]-methylazanium
CID 8909089
N-[3-cyano-6-[(3-methylphenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(4-methylsulfanylphenyl)acetamide
CID 167297884
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-fluorophenyl)acetamide
CID 7597202
N-[3-cyano-6-[(3-fluorophenyl)methyl]-4,5,7,8-tetrahydrothieno[2,3-d]azepin-2-yl]-2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)acetamide
CID 167297891
N-[3-cyano-6-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(4-sulfamoylphenyl)acetamide
CID 156754463

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[3-cyano-6-ethyl-5-[(3-fluorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]amino]-2-oxoethyl]benzenesulfinate?
The IUPAC name of 4-[2-[[3-cyano-6-ethyl-5-[(3-fluorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]amino]-2-oxoethyl]benzenesulfinate (CID 167297795) is 4-[2-[[3-cyano-6-ethyl-5-[(3-fluorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]amino]-2-oxoethyl]benzenesulfinate.
What is the SMILES notation for 4-[2-[[3-cyano-6-ethyl-5-[(3-fluorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]amino]-2-oxoethyl]benzenesulfinate?
The canonical SMILES for 4-[2-[[3-cyano-6-ethyl-5-[(3-fluorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]amino]-2-oxoethyl]benzenesulfinate is CCC1Cc2sc(NC(=O)Cc3ccc(S(=O)[O-])cc3)c(C#N)c2CN1Cc1cccc(F)c1.
What is the InChIKey of 4-[2-[[3-cyano-6-ethyl-5-[(3-fluorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]amino]-2-oxoethyl]benzenesulfinate?
The InChIKey is KIHLKMVHYDOYDX-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H24FN3O3S2/c1-2-19-12-23-22(15-29(19)14-17-4-3-5-18(26)10-17)21(13-27)25(33-23)28-24(30)11-16-6-8-20(9-7-16)34(31)32/h3-10,19H,2,11-12,14-15H2,1H3,(H,28,30)(H,31,32)/p-1.
What are the key properties of 4-[2-[[3-cyano-6-ethyl-5-[(3-fluorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]amino]-2-oxoethyl]benzenesulfinate?
4-[2-[[3-cyano-6-ethyl-5-[(3-fluorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]amino]-2-oxoethyl]benzenesulfinate has a molecular weight of 496.61 g/mol, XLogP of 4.51, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[3-cyano-6-ethyl-5-[(3-fluorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]amino]-2-oxoethyl]benzenesulfinate is sourced from PubChem (CID 167297795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).