[4-(2-fluoro-3-pyridinyl)-5-thiophen-3-ylsulfonylthiophen-2-yl]methyl-methylcarbamic acid

C16H13FN2O4S3 — CID 68927065

IUPAC[4-(2-fluoro-3-pyridinyl)-5-thiophen-3-ylsulfonylthiophen-2-yl]methyl-methylcarbamic acid
SMILESCN(Cc1cc(-c2cccnc2F)c(S(=O)(=O)c2ccsc2)s1)C(=O)O
InChIInChI=1S/C16H13FN2O4S3/c1-19(16(20)21)8-10-7-13(12-3-2-5-18-14(12)17)15(25-10)26(22,23)11-4-6-24-9-11/h2-7,9H,8H2,1H3,(H,20,21)
InChIKeyJRDGRNMWBHTTEI-UHFFFAOYSA-N
MW412.49 g/mol
LogP3.95
Rot. Bonds5

About [4-(2-fluoro-3-pyridinyl)-5-thiophen-3-ylsulfonylthiophen-2-yl]methyl-methylcarbamic acid

[4-(2-fluoro-3-pyridinyl)-5-thiophen-3-ylsulfonylthiophen-2-yl]methyl-methylcarbamic acid (PubChem CID 68927065) has the molecular formula C16H13FN2O4S3 and a molecular weight of 412.49 g/mol. Its IUPAC name is [4-(2-fluoro-3-pyridinyl)-5-thiophen-3-ylsulfonylthiophen-2-yl]methyl-methylcarbamic acid.

Molecular Properties

Compound Name[4-(2-fluoro-3-pyridinyl)-5-thiophen-3-ylsulfonylthiophen-2-yl]methyl-methylcarbamic acid
PubChem CID68927065
Molecular FormulaC16H13FN2O4S3
Molecular Weight412.49 g/mol
Exact Mass412.00
IUPAC Name[4-(2-fluoro-3-pyridinyl)-5-thiophen-3-ylsulfonylthiophen-2-yl]methyl-methylcarbamic acid
SMILESCN(Cc1cc(-c2cccnc2F)c(S(=O)(=O)c2ccsc2)s1)C(=O)O
InChIInChI=1S/C16H13FN2O4S3/c1-19(16(20)21)8-10-7-13(12-3-2-5-18-14(12)17)15(25-10)26(22,23)11-4-6-24-9-11/h2-7,9H,8H2,1H3,(H,20,21)
InChIKeyJRDGRNMWBHTTEI-UHFFFAOYSA-N
XLogP3.95
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[[4-(2-fluoro-3-pyridinyl)-5-thiophen-3-ylsulfonylthiophen-2-yl]methyl]-N-methylcarbamate
CID 68729933
[4-(2-fluoro-3-pyridinyl)-5-thiophen-3-ylsulfanylthiophen-2-yl]methyl-methylcarbamic acid
CID 68924743
[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-thiophen-3-ylsulfonylpyrrol-3-yl]methyl-methylcarbamic acid
CID 69275723
[4-(2-cyanophenyl)-5-pyridin-3-ylsulfonylthiophen-2-yl]methyl-methylcarbamic acid
CID 68924551
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
[5-(3-cyanophenyl)sulfonyl-4-(2-fluoro-3-pyridinyl)thiophen-2-yl]methyl N-methylcarbamate
CID 140538105
2,2-dimethylpropyl-[[5-(2-fluoro-3-pyridinyl)-1-thiophen-3-ylsulfonylpyrrol-3-yl]methyl]carbamic acid
CID 67395876
[1-[4-(2-fluoro-3-pyridinyl)-5-(1,3-thiazol-2-ylsulfonyl)thiophen-2-yl]-3,3-dimethylbutan-2-yl]carbamic acid
CID 68730060
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
2,2-dimethylpropyl-[[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-thiophen-3-ylsulfonylpyrrol-3-yl]methyl]carbamic acid
CID 67399485
but-2-enedioic acid;1-[4-(2-fluoro-3-pyridinyl)-5-[(6-methoxy-2-pyridinyl)sulfonyl]thiophen-2-yl]-N-methylmethanamine
CID 68919622
1-[4-(2-fluoro-3-pyridinyl)-5-(1-methylimidazol-2-yl)sulfonylthiophen-2-yl]-N-methylmethanamine;hydrochloride
CID 68748299

Frequently Asked Questions

What is the IUPAC name of [4-(2-fluoro-3-pyridinyl)-5-thiophen-3-ylsulfonylthiophen-2-yl]methyl-methylcarbamic acid?
The IUPAC name of [4-(2-fluoro-3-pyridinyl)-5-thiophen-3-ylsulfonylthiophen-2-yl]methyl-methylcarbamic acid (CID 68927065) is [4-(2-fluoro-3-pyridinyl)-5-thiophen-3-ylsulfonylthiophen-2-yl]methyl-methylcarbamic acid.
What is the SMILES notation for [4-(2-fluoro-3-pyridinyl)-5-thiophen-3-ylsulfonylthiophen-2-yl]methyl-methylcarbamic acid?
The canonical SMILES for [4-(2-fluoro-3-pyridinyl)-5-thiophen-3-ylsulfonylthiophen-2-yl]methyl-methylcarbamic acid is CN(Cc1cc(-c2cccnc2F)c(S(=O)(=O)c2ccsc2)s1)C(=O)O.
What is the InChIKey of [4-(2-fluoro-3-pyridinyl)-5-thiophen-3-ylsulfonylthiophen-2-yl]methyl-methylcarbamic acid?
The InChIKey is JRDGRNMWBHTTEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2O4S3/c1-19(16(20)21)8-10-7-13(12-3-2-5-18-14(12)17)15(25-10)26(22,23)11-4-6-24-9-11/h2-7,9H,8H2,1H3,(H,20,21).
What are the key properties of [4-(2-fluoro-3-pyridinyl)-5-thiophen-3-ylsulfonylthiophen-2-yl]methyl-methylcarbamic acid?
[4-(2-fluoro-3-pyridinyl)-5-thiophen-3-ylsulfonylthiophen-2-yl]methyl-methylcarbamic acid has a molecular weight of 412.49 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-fluoro-3-pyridinyl)-5-thiophen-3-ylsulfonylthiophen-2-yl]methyl-methylcarbamic acid is sourced from PubChem (CID 68927065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).