[5-(3-cyanophenyl)sulfonyl-4-(2-fluoro-3-pyridinyl)thiophen-2-yl]methyl N-methylcarbamate

C19H14FN3O4S2 — CID 140538105

IUPAC[5-(3-cyanophenyl)sulfonyl-4-(2-fluoro-3-pyridinyl)thiophen-2-yl]methyl N-methylcarbamate
SMILESCNC(=O)OCc1cc(-c2cccnc2F)c(S(=O)(=O)c2cccc(C#N)c2)s1
InChIInChI=1S/C19H14FN3O4S2/c1-22-19(24)27-11-13-9-16(15-6-3-7-23-17(15)20)18(28-13)29(25,26)14-5-2-4-12(8-14)10-21/h2-9H,11H2,1H3,(H,22,24)
InChIKeyBFHBCMOUWCKHCY-UHFFFAOYSA-N
MW431.47 g/mol
LogP3.51
Rot. Bonds5

About [5-(3-cyanophenyl)sulfonyl-4-(2-fluoro-3-pyridinyl)thiophen-2-yl]methyl N-methylcarbamate

[5-(3-cyanophenyl)sulfonyl-4-(2-fluoro-3-pyridinyl)thiophen-2-yl]methyl N-methylcarbamate (PubChem CID 140538105) has the molecular formula C19H14FN3O4S2 and a molecular weight of 431.47 g/mol. Its IUPAC name is [5-(3-cyanophenyl)sulfonyl-4-(2-fluoro-3-pyridinyl)thiophen-2-yl]methyl N-methylcarbamate.

Molecular Properties

Compound Name[5-(3-cyanophenyl)sulfonyl-4-(2-fluoro-3-pyridinyl)thiophen-2-yl]methyl N-methylcarbamate
PubChem CID140538105
Molecular FormulaC19H14FN3O4S2
Molecular Weight431.47 g/mol
Exact Mass431.04
IUPAC Name[5-(3-cyanophenyl)sulfonyl-4-(2-fluoro-3-pyridinyl)thiophen-2-yl]methyl N-methylcarbamate
SMILESCNC(=O)OCc1cc(-c2cccnc2F)c(S(=O)(=O)c2cccc(C#N)c2)s1
InChIInChI=1S/C19H14FN3O4S2/c1-22-19(24)27-11-13-9-16(15-6-3-7-23-17(15)20)18(28-13)29(25,26)14-5-2-4-12(8-14)10-21/h2-9H,11H2,1H3,(H,22,24)
InChIKeyBFHBCMOUWCKHCY-UHFFFAOYSA-N
XLogP3.51
TPSA109.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.47
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

[1-[4-(2-cyano-3-pyridinyl)-5-(3-fluorophenyl)sulfonylthiophen-2-yl]-2,2-dimethylpropyl] N-methylcarbamate
CID 87551905
[4-(2-fluoro-3-pyridinyl)-5-thiophen-3-ylsulfonylthiophen-2-yl]methyl-methylcarbamic acid
CID 68927065
tert-butyl N-[[4-(2-fluoro-3-pyridinyl)-5-thiophen-3-ylsulfonylthiophen-2-yl]methyl]-N-methylcarbamate
CID 68729933
but-2-enedioic acid;1-[4-(2-fluoro-3-pyridinyl)-5-[(6-methoxy-2-pyridinyl)sulfonyl]thiophen-2-yl]-N-methylmethanamine
CID 68919622
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
[4-(2-cyanophenyl)-5-pyridin-3-ylsulfonylthiophen-2-yl]methyl-methylcarbamic acid
CID 68924551
[1-[1-(3-cyanophenyl)sulfonyl-4-fluoro-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid
CID 67396708
2-[5-(3-fluorophenyl)sulfonyl-4-(2-fluoro-3-pyridinyl)-1,3-thiazol-2-yl]ethylcarbamic acid
CID 68923313
3-cyano-N-(5-fluoropyrimidin-2-yl)benzenesulfonamide
CID 66905539
3-[2-(2-methoxyethoxyamino)ethylsulfonyl]benzonitrile
CID 82721804
3-[2-(2-chloro-3-pyridinyl)-3-fluoro-4-(methylaminomethyl)pyrrol-1-yl]sulfonylbenzonitrile
CID 86624012
tert-butyl N-[[4-(2-bromophenyl)-5-pyridin-3-ylsulfonylthiophen-2-yl]methyl]-N-methylcarbamate;tert-butyl N-[[4-(2-cyanophenyl)-5-pyridin-3-ylsulfonylthiophen-2-yl]methyl]-N-methylcarbamate
CID 87552626

Frequently Asked Questions

What is the IUPAC name of [5-(3-cyanophenyl)sulfonyl-4-(2-fluoro-3-pyridinyl)thiophen-2-yl]methyl N-methylcarbamate?
The IUPAC name of [5-(3-cyanophenyl)sulfonyl-4-(2-fluoro-3-pyridinyl)thiophen-2-yl]methyl N-methylcarbamate (CID 140538105) is [5-(3-cyanophenyl)sulfonyl-4-(2-fluoro-3-pyridinyl)thiophen-2-yl]methyl N-methylcarbamate.
What is the SMILES notation for [5-(3-cyanophenyl)sulfonyl-4-(2-fluoro-3-pyridinyl)thiophen-2-yl]methyl N-methylcarbamate?
The canonical SMILES for [5-(3-cyanophenyl)sulfonyl-4-(2-fluoro-3-pyridinyl)thiophen-2-yl]methyl N-methylcarbamate is CNC(=O)OCc1cc(-c2cccnc2F)c(S(=O)(=O)c2cccc(C#N)c2)s1.
What is the InChIKey of [5-(3-cyanophenyl)sulfonyl-4-(2-fluoro-3-pyridinyl)thiophen-2-yl]methyl N-methylcarbamate?
The InChIKey is BFHBCMOUWCKHCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14FN3O4S2/c1-22-19(24)27-11-13-9-16(15-6-3-7-23-17(15)20)18(28-13)29(25,26)14-5-2-4-12(8-14)10-21/h2-9H,11H2,1H3,(H,22,24).
What are the key properties of [5-(3-cyanophenyl)sulfonyl-4-(2-fluoro-3-pyridinyl)thiophen-2-yl]methyl N-methylcarbamate?
[5-(3-cyanophenyl)sulfonyl-4-(2-fluoro-3-pyridinyl)thiophen-2-yl]methyl N-methylcarbamate has a molecular weight of 431.47 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-cyanophenyl)sulfonyl-4-(2-fluoro-3-pyridinyl)thiophen-2-yl]methyl N-methylcarbamate is sourced from PubChem (CID 140538105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).