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

C16H19FN2O2S — CID 68726617

IUPAC[1-[4-(2-fluoro-3-pyridinyl)thiophen-2-yl]-3,3-dimethylbutan-2-yl]carbamic acid
SMILESCC(C)(C)C(Cc1cc(-c2cccnc2F)cs1)NC(=O)O
InChIInChI=1S/C16H19FN2O2S/c1-16(2,3)13(19-15(20)21)8-11-7-10(9-22-11)12-5-4-6-18-14(12)17/h4-7,9,13,19H,8H2,1-3H3,(H,20,21)
InChIKeyCRXJJSZZZWUJBX-UHFFFAOYSA-N
MW322.41 g/mol
LogP4.17
Rot. Bonds4

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

[1-[4-(2-fluoro-3-pyridinyl)thiophen-2-yl]-3,3-dimethylbutan-2-yl]carbamic acid (PubChem CID 68726617) has the molecular formula C16H19FN2O2S and a molecular weight of 322.41 g/mol. Its IUPAC name is [1-[4-(2-fluoro-3-pyridinyl)thiophen-2-yl]-3,3-dimethylbutan-2-yl]carbamic acid.

Molecular Properties

Compound Name[1-[4-(2-fluoro-3-pyridinyl)thiophen-2-yl]-3,3-dimethylbutan-2-yl]carbamic acid
PubChem CID68726617
Molecular FormulaC16H19FN2O2S
Molecular Weight322.41 g/mol
Exact Mass322.12
IUPAC Name[1-[4-(2-fluoro-3-pyridinyl)thiophen-2-yl]-3,3-dimethylbutan-2-yl]carbamic acid
SMILESCC(C)(C)C(Cc1cc(-c2cccnc2F)cs1)NC(=O)O
InChIInChI=1S/C16H19FN2O2S/c1-16(2,3)13(19-15(20)21)8-11-7-10(9-22-11)12-5-4-6-18-14(12)17/h4-7,9,13,19H,8H2,1-3H3,(H,20,21)
InChIKeyCRXJJSZZZWUJBX-UHFFFAOYSA-N
XLogP4.17
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [1-[4-(2-fluoro-3-pyridinyl)thiophen-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)thiophen-2-yl]-3,3-dimethylbutan-2-yl]carbamic acid?
The IUPAC name of [1-[4-(2-fluoro-3-pyridinyl)thiophen-2-yl]-3,3-dimethylbutan-2-yl]carbamic acid (CID 68726617) is [1-[4-(2-fluoro-3-pyridinyl)thiophen-2-yl]-3,3-dimethylbutan-2-yl]carbamic acid.
What is the SMILES notation for [1-[4-(2-fluoro-3-pyridinyl)thiophen-2-yl]-3,3-dimethylbutan-2-yl]carbamic acid?
The canonical SMILES for [1-[4-(2-fluoro-3-pyridinyl)thiophen-2-yl]-3,3-dimethylbutan-2-yl]carbamic acid is CC(C)(C)C(Cc1cc(-c2cccnc2F)cs1)NC(=O)O.
What is the InChIKey of [1-[4-(2-fluoro-3-pyridinyl)thiophen-2-yl]-3,3-dimethylbutan-2-yl]carbamic acid?
The InChIKey is CRXJJSZZZWUJBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN2O2S/c1-16(2,3)13(19-15(20)21)8-11-7-10(9-22-11)12-5-4-6-18-14(12)17/h4-7,9,13,19H,8H2,1-3H3,(H,20,21).
What are the key properties of [1-[4-(2-fluoro-3-pyridinyl)thiophen-2-yl]-3,3-dimethylbutan-2-yl]carbamic acid?
[1-[4-(2-fluoro-3-pyridinyl)thiophen-2-yl]-3,3-dimethylbutan-2-yl]carbamic acid has a molecular weight of 322.41 g/mol, XLogP of 4.17, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(2-fluoro-3-pyridinyl)thiophen-2-yl]-3,3-dimethylbutan-2-yl]carbamic acid is sourced from PubChem (CID 68726617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).