[1-[4-(2-cyano-3-pyridinyl)-5-(3-fluorophenyl)sulfonylthiophen-2-yl]-2,2-dimethylpropyl] N-methylcarbamate

C23H22FN3O4S2 — CID 87551905

IUPAC[1-[4-(2-cyano-3-pyridinyl)-5-(3-fluorophenyl)sulfonylthiophen-2-yl]-2,2-dimethylpropyl] N-methylcarbamate
SMILESCNC(=O)OC(c1cc(-c2cccnc2C#N)c(S(=O)(=O)c2cccc(F)c2)s1)C(C)(C)C
InChIInChI=1S/C23H22FN3O4S2/c1-23(2,3)20(31-22(28)26-4)19-12-17(16-9-6-10-27-18(16)13-25)21(32-19)33(29,30)15-8-5-7-14(24)11-15/h5-12,20H,1-4H3,(H,26,28)
InChIKeyZRFUVTGRPDXELX-UHFFFAOYSA-N
MW487.58 g/mol
LogP5.10
Rot. Bonds5

About [1-[4-(2-cyano-3-pyridinyl)-5-(3-fluorophenyl)sulfonylthiophen-2-yl]-2,2-dimethylpropyl] N-methylcarbamate

[1-[4-(2-cyano-3-pyridinyl)-5-(3-fluorophenyl)sulfonylthiophen-2-yl]-2,2-dimethylpropyl] N-methylcarbamate (PubChem CID 87551905) has the molecular formula C23H22FN3O4S2 and a molecular weight of 487.58 g/mol. Its IUPAC name is [1-[4-(2-cyano-3-pyridinyl)-5-(3-fluorophenyl)sulfonylthiophen-2-yl]-2,2-dimethylpropyl] N-methylcarbamate.

Molecular Properties

Compound Name[1-[4-(2-cyano-3-pyridinyl)-5-(3-fluorophenyl)sulfonylthiophen-2-yl]-2,2-dimethylpropyl] N-methylcarbamate
PubChem CID87551905
Molecular FormulaC23H22FN3O4S2
Molecular Weight487.58 g/mol
Exact Mass487.10
IUPAC Name[1-[4-(2-cyano-3-pyridinyl)-5-(3-fluorophenyl)sulfonylthiophen-2-yl]-2,2-dimethylpropyl] N-methylcarbamate
SMILESCNC(=O)OC(c1cc(-c2cccnc2C#N)c(S(=O)(=O)c2cccc(F)c2)s1)C(C)(C)C
InChIInChI=1S/C23H22FN3O4S2/c1-23(2,3)20(31-22(28)26-4)19-12-17(16-9-6-10-27-18(16)13-25)21(32-19)33(29,30)15-8-5-7-14(24)11-15/h5-12,20H,1-4H3,(H,26,28)
InChIKeyZRFUVTGRPDXELX-UHFFFAOYSA-N
XLogP5.10
TPSA109.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.58
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [1-[4-(2-cyano-3-pyridinyl)-5-(3-fluorophenyl)sulfonylthiophen-2-yl]-2,2-dimethylpropyl] N-methylcarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[5-(3-cyanophenyl)sulfonyl-4-(2-fluoro-3-pyridinyl)thiophen-2-yl]methyl N-methylcarbamate
CID 140538105
tert-butyl N-[[4-(2-chloro-3-pyridinyl)-5-(3-fluorophenyl)sulfonylthiophen-2-yl]methyl]-N-methylcarbamate;1-[4-(2-chloro-3-pyridinyl)-5-(3-fluorophenyl)sulfonylthiophen-2-yl]-N-methylmethanamine;hydrochloride
CID 87552605
[1-[4-(2-fluoro-3-pyridinyl)-5-(1-methylimidazol-2-yl)sulfanylthiophen-2-yl]-2,2-dimethylpropyl] N-methylcarbamate
CID 68753040
[1-[5-bromo-1-(3-fluorophenyl)sulfonylpyrrol-3-yl]-2,2-dimethylpropyl] N-methylcarbamate
CID 67399810
(E)-4-[[4-(2-fluorophenyl)-5-(3-methoxyphenyl)sulfonylthiophen-2-yl]-(methylamino)methoxy]-4-oxobut-2-enoic acid
CID 68925187
[(1S)-1-cyanoethyl] 2-[(3-fluorophenyl)sulfonylamino]acetate
CID 7961631
2-[5-(3-fluorophenyl)sulfonyl-4-(2-fluoro-3-pyridinyl)-1,3-thiazol-2-yl]ethylcarbamic acid
CID 68923313
2,2-dimethylpropyl-[[4-(2-fluoro-3-pyridinyl)-5-pyridin-4-ylsulfonylthiophen-2-yl]methyl]carbamic acid;1-[4-(2-fluoro-3-pyridinyl)-5-pyridin-4-ylsulfonylthiophen-2-yl]-N-methylmethanamine;dihydrochloride
CID 68730318
(E)-4-[[4-(2-fluoro-3-pyridinyl)-5-pyrrol-1-ylsulfonylthiophen-2-yl]-(methylamino)methoxy]-4-oxobut-2-enoic acid
CID 68925184
tert-butyl (2R)-2-[(2-cyano-3-pyridinyl)sulfonylamino]propanoate
CID 106546546
methyl (2R)-2-[(3-fluorophenyl)sulfonyl-methylamino]-2-pyridin-2-ylpropanoate
CID 97257920
3-fluoro-N-[(2-methylpropan-2-yl)oxy]benzenesulfonamide
CID 82724295

Frequently Asked Questions

What is the IUPAC name of [1-[4-(2-cyano-3-pyridinyl)-5-(3-fluorophenyl)sulfonylthiophen-2-yl]-2,2-dimethylpropyl] N-methylcarbamate?
The IUPAC name of [1-[4-(2-cyano-3-pyridinyl)-5-(3-fluorophenyl)sulfonylthiophen-2-yl]-2,2-dimethylpropyl] N-methylcarbamate (CID 87551905) is [1-[4-(2-cyano-3-pyridinyl)-5-(3-fluorophenyl)sulfonylthiophen-2-yl]-2,2-dimethylpropyl] N-methylcarbamate.
What is the SMILES notation for [1-[4-(2-cyano-3-pyridinyl)-5-(3-fluorophenyl)sulfonylthiophen-2-yl]-2,2-dimethylpropyl] N-methylcarbamate?
The canonical SMILES for [1-[4-(2-cyano-3-pyridinyl)-5-(3-fluorophenyl)sulfonylthiophen-2-yl]-2,2-dimethylpropyl] N-methylcarbamate is CNC(=O)OC(c1cc(-c2cccnc2C#N)c(S(=O)(=O)c2cccc(F)c2)s1)C(C)(C)C.
What is the InChIKey of [1-[4-(2-cyano-3-pyridinyl)-5-(3-fluorophenyl)sulfonylthiophen-2-yl]-2,2-dimethylpropyl] N-methylcarbamate?
The InChIKey is ZRFUVTGRPDXELX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O4S2/c1-23(2,3)20(31-22(28)26-4)19-12-17(16-9-6-10-27-18(16)13-25)21(32-19)33(29,30)15-8-5-7-14(24)11-15/h5-12,20H,1-4H3,(H,26,28).
What are the key properties of [1-[4-(2-cyano-3-pyridinyl)-5-(3-fluorophenyl)sulfonylthiophen-2-yl]-2,2-dimethylpropyl] N-methylcarbamate?
[1-[4-(2-cyano-3-pyridinyl)-5-(3-fluorophenyl)sulfonylthiophen-2-yl]-2,2-dimethylpropyl] N-methylcarbamate has a molecular weight of 487.58 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(2-cyano-3-pyridinyl)-5-(3-fluorophenyl)sulfonylthiophen-2-yl]-2,2-dimethylpropyl] N-methylcarbamate is sourced from PubChem (CID 87551905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).