[1-[4-(2-fluoro-3-pyridinyl)-5-thiophen-3-ylsulfanylthiophen-2-yl]-3,3-dimethylbutan-2-yl]carbamic acid

C20H21FN2O2S3 — CID 68729103

IUPAC[1-[4-(2-fluoro-3-pyridinyl)-5-thiophen-3-ylsulfanylthiophen-2-yl]-3,3-dimethylbutan-2-yl]carbamic acid
SMILESCC(C)(C)C(Cc1cc(-c2cccnc2F)c(Sc2ccsc2)s1)NC(=O)O
InChIInChI=1S/C20H21FN2O2S3/c1-20(2,3)16(23-19(24)25)10-13-9-15(14-5-4-7-22-17(14)21)18(28-13)27-12-6-8-26-11-12/h4-9,11,16,23H,10H2,1-3H3,(H,24,25)
InChIKeyPHWBKTQQUSDOBK-UHFFFAOYSA-N
MW436.60 g/mol
LogP6.39
Rot. Bonds6

About [1-[4-(2-fluoro-3-pyridinyl)-5-thiophen-3-ylsulfanylthiophen-2-yl]-3,3-dimethylbutan-2-yl]carbamic acid

[1-[4-(2-fluoro-3-pyridinyl)-5-thiophen-3-ylsulfanylthiophen-2-yl]-3,3-dimethylbutan-2-yl]carbamic acid (PubChem CID 68729103) has the molecular formula C20H21FN2O2S3 and a molecular weight of 436.60 g/mol. Its IUPAC name is [1-[4-(2-fluoro-3-pyridinyl)-5-thiophen-3-ylsulfanylthiophen-2-yl]-3,3-dimethylbutan-2-yl]carbamic acid.

Molecular Properties

Compound Name[1-[4-(2-fluoro-3-pyridinyl)-5-thiophen-3-ylsulfanylthiophen-2-yl]-3,3-dimethylbutan-2-yl]carbamic acid
PubChem CID68729103
Molecular FormulaC20H21FN2O2S3
Molecular Weight436.60 g/mol
Exact Mass436.07
IUPAC Name[1-[4-(2-fluoro-3-pyridinyl)-5-thiophen-3-ylsulfanylthiophen-2-yl]-3,3-dimethylbutan-2-yl]carbamic acid
SMILESCC(C)(C)C(Cc1cc(-c2cccnc2F)c(Sc2ccsc2)s1)NC(=O)O
InChIInChI=1S/C20H21FN2O2S3/c1-20(2,3)16(23-19(24)25)10-13-9-15(14-5-4-7-22-17(14)21)18(28-13)27-12-6-8-26-11-12/h4-9,11,16,23H,10H2,1-3H3,(H,24,25)
InChIKeyPHWBKTQQUSDOBK-UHFFFAOYSA-N
XLogP6.39
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.60
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [1-[4-(2-fluoro-3-pyridinyl)-5-thiophen-3-ylsulfanylthiophen-2-yl]-3,3-dimethylbutan-2-yl]carbamic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-[4-(2-fluoro-3-pyridinyl)-5-thiophen-3-ylsulfanylthiophen-2-yl]-3,3-dimethylbutan-2-yl]carbamic acid?
The IUPAC name of [1-[4-(2-fluoro-3-pyridinyl)-5-thiophen-3-ylsulfanylthiophen-2-yl]-3,3-dimethylbutan-2-yl]carbamic acid (CID 68729103) is [1-[4-(2-fluoro-3-pyridinyl)-5-thiophen-3-ylsulfanylthiophen-2-yl]-3,3-dimethylbutan-2-yl]carbamic acid.
What is the SMILES notation for [1-[4-(2-fluoro-3-pyridinyl)-5-thiophen-3-ylsulfanylthiophen-2-yl]-3,3-dimethylbutan-2-yl]carbamic acid?
The canonical SMILES for [1-[4-(2-fluoro-3-pyridinyl)-5-thiophen-3-ylsulfanylthiophen-2-yl]-3,3-dimethylbutan-2-yl]carbamic acid is CC(C)(C)C(Cc1cc(-c2cccnc2F)c(Sc2ccsc2)s1)NC(=O)O.
What is the InChIKey of [1-[4-(2-fluoro-3-pyridinyl)-5-thiophen-3-ylsulfanylthiophen-2-yl]-3,3-dimethylbutan-2-yl]carbamic acid?
The InChIKey is PHWBKTQQUSDOBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O2S3/c1-20(2,3)16(23-19(24)25)10-13-9-15(14-5-4-7-22-17(14)21)18(28-13)27-12-6-8-26-11-12/h4-9,11,16,23H,10H2,1-3H3,(H,24,25).
What are the key properties of [1-[4-(2-fluoro-3-pyridinyl)-5-thiophen-3-ylsulfanylthiophen-2-yl]-3,3-dimethylbutan-2-yl]carbamic acid?
[1-[4-(2-fluoro-3-pyridinyl)-5-thiophen-3-ylsulfanylthiophen-2-yl]-3,3-dimethylbutan-2-yl]carbamic acid has a molecular weight of 436.60 g/mol, XLogP of 6.39, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(2-fluoro-3-pyridinyl)-5-thiophen-3-ylsulfanylthiophen-2-yl]-3,3-dimethylbutan-2-yl]carbamic acid is sourced from PubChem (CID 68729103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).