[2-[(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)amino]-2-oxoethyl] 3-fluorobenzoate

C21H22FN3O3S — CID 9198498

IUPAC[2-[(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)amino]-2-oxoethyl] 3-fluorobenzoate
SMILESCC1(C)Cc2c(sc(NC(=O)COC(=O)c3cccc(F)c3)c2C#N)C(C)(C)N1
InChIInChI=1S/C21H22FN3O3S/c1-20(2)9-14-15(10-23)18(29-17(14)21(3,4)25-20)24-16(26)11-28-19(27)12-6-5-7-13(22)8-12/h5-8,25H,9,11H2,1-4H3,(H,24,26)
InChIKeyOLGHWRCXKAEZMR-UHFFFAOYSA-N
MW415.49 g/mol
LogP3.71
Rot. Bonds4

About [2-[(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)amino]-2-oxoethyl] 3-fluorobenzoate

[2-[(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)amino]-2-oxoethyl] 3-fluorobenzoate (PubChem CID 9198498) has the molecular formula C21H22FN3O3S and a molecular weight of 415.49 g/mol. Its IUPAC name is [2-[(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)amino]-2-oxoethyl] 3-fluorobenzoate.

Molecular Properties

Compound Name[2-[(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)amino]-2-oxoethyl] 3-fluorobenzoate
PubChem CID9198498
Molecular FormulaC21H22FN3O3S
Molecular Weight415.49 g/mol
Exact Mass415.14
IUPAC Name[2-[(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)amino]-2-oxoethyl] 3-fluorobenzoate
SMILESCC1(C)Cc2c(sc(NC(=O)COC(=O)c3cccc(F)c3)c2C#N)C(C)(C)N1
InChIInChI=1S/C21H22FN3O3S/c1-20(2)9-14-15(10-23)18(29-17(14)21(3,4)25-20)24-16(26)11-28-19(27)12-6-5-7-13(22)8-12/h5-8,25H,9,11H2,1-4H3,(H,24,26)
InChIKeyOLGHWRCXKAEZMR-UHFFFAOYSA-N
XLogP3.71
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-[(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)amino]-2-oxoethyl] 3-fluorobenzoate with MolForge

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Related Compounds

[2-[(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)amino]-2-oxoethyl] 3-methylbenzoate
CID 9290540
ethyl 2-[[2-(3-fluorobenzoyl)oxyacetyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate
CID 16619272
[2-[(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)amino]-2-oxoethyl] thiophene-3-carboxylate
CID 8645567
[2-[(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)amino]-2-oxoethyl] 3-phenylpropanoate
CID 9016249
N-(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)-2-(2-methylphenoxy)acetamide
CID 1420660
[2-[(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)amino]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate
CID 9010077
N-(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)-2-[(3-methoxyphenyl)methyl-methylamino]acetamide
CID 8789004
N-(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)-2-[[(1S)-2-methyl-1-phenylpropyl]amino]acetamide
CID 9132946
4-acetyl-N-(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)benzamide
CID 4192818
N-(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)-2-cyclopentylsulfanylacetamide
CID 9342075
[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-chlorobenzoate
CID 7574893
4-butoxy-N-(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)benzamide
CID 5100749

Frequently Asked Questions

What is the IUPAC name of [2-[(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)amino]-2-oxoethyl] 3-fluorobenzoate?
The IUPAC name of [2-[(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)amino]-2-oxoethyl] 3-fluorobenzoate (CID 9198498) is [2-[(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)amino]-2-oxoethyl] 3-fluorobenzoate.
What is the SMILES notation for [2-[(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)amino]-2-oxoethyl] 3-fluorobenzoate?
The canonical SMILES for [2-[(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)amino]-2-oxoethyl] 3-fluorobenzoate is CC1(C)Cc2c(sc(NC(=O)COC(=O)c3cccc(F)c3)c2C#N)C(C)(C)N1.
What is the InChIKey of [2-[(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)amino]-2-oxoethyl] 3-fluorobenzoate?
The InChIKey is OLGHWRCXKAEZMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O3S/c1-20(2)9-14-15(10-23)18(29-17(14)21(3,4)25-20)24-16(26)11-28-19(27)12-6-5-7-13(22)8-12/h5-8,25H,9,11H2,1-4H3,(H,24,26).
What are the key properties of [2-[(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)amino]-2-oxoethyl] 3-fluorobenzoate?
[2-[(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)amino]-2-oxoethyl] 3-fluorobenzoate has a molecular weight of 415.49 g/mol, XLogP of 3.71, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)amino]-2-oxoethyl] 3-fluorobenzoate is sourced from PubChem (CID 9198498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).