N-(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide

C21H21FN4O4S2 — CID 16923874

IUPACN-(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
SMILESCC(=O)N1CCc2c(sc(NC(=O)C3CCCN3S(=O)(=O)c3ccc(F)cc3)c2C#N)C1
InChIInChI=1S/C21H21FN4O4S2/c1-13(27)25-10-8-16-17(11-23)21(31-19(16)12-25)24-20(28)18-3-2-9-26(18)32(29,30)15-6-4-14(22)5-7-15/h4-7,18H,2-3,8-10,12H2,1H3,(H,24,28)
InChIKeyYXFAQFGYYJVOKF-UHFFFAOYSA-N
MW476.56 g/mol
LogP2.46
Rot. Bonds4

About N-(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide

N-(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide (PubChem CID 16923874) has the molecular formula C21H21FN4O4S2 and a molecular weight of 476.56 g/mol. Its IUPAC name is N-(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
PubChem CID16923874
Molecular FormulaC21H21FN4O4S2
Molecular Weight476.56 g/mol
Exact Mass476.10
IUPAC NameN-(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
SMILESCC(=O)N1CCc2c(sc(NC(=O)C3CCCN3S(=O)(=O)c3ccc(F)cc3)c2C#N)C1
InChIInChI=1S/C21H21FN4O4S2/c1-13(27)25-10-8-16-17(11-23)21(31-19(16)12-25)24-20(28)18-3-2-9-26(18)32(29,30)15-6-4-14(22)5-7-15/h4-7,18H,2-3,8-10,12H2,1H3,(H,24,28)
InChIKeyYXFAQFGYYJVOKF-UHFFFAOYSA-N
XLogP2.46
TPSA110.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.56
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 16861687
ethyl 2-[[1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 16924098
(2S)-N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 40790034
1-(4-chlorophenyl)sulfonyl-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyrrolidine-2-carboxamide
CID 16924061
N-(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-4-piperidin-1-ylsulfonylbenzamide
CID 4303781
N-(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)cyclopentanecarboxamide
CID 43950811
6-O-ethyl 3-O-methyl 2-[[1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 16923879
ethyl 3-cyano-2-[[2-(4-fluorophenyl)sulfonylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 41151818
N-(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2,4-difluorobenzamide
CID 43950810
4-[(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)sulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide
CID 167832527
ethyl 2-[[1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 16923837
(3R)-N-(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7163912

Frequently Asked Questions

What is the IUPAC name of N-(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of N-(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide (CID 16923874) is N-(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for N-(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for N-(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide is CC(=O)N1CCc2c(sc(NC(=O)C3CCCN3S(=O)(=O)c3ccc(F)cc3)c2C#N)C1.
What is the InChIKey of N-(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
The InChIKey is YXFAQFGYYJVOKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O4S2/c1-13(27)25-10-8-16-17(11-23)21(31-19(16)12-25)24-20(28)18-3-2-9-26(18)32(29,30)15-6-4-14(22)5-7-15/h4-7,18H,2-3,8-10,12H2,1H3,(H,24,28).
What are the key properties of N-(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
N-(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide has a molecular weight of 476.56 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 16923874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).