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

C20H21FN2O4S3 — CID 68729936

IUPAC2,2-dimethylpropyl-[[4-(2-fluoro-3-pyridinyl)-5-thiophen-3-ylsulfonylthiophen-2-yl]methyl]carbamic acid
SMILESCC(C)(C)CN(Cc1cc(-c2cccnc2F)c(S(=O)(=O)c2ccsc2)s1)C(=O)O
InChIInChI=1S/C20H21FN2O4S3/c1-20(2,3)12-23(19(24)25)10-13-9-16(15-5-4-7-22-17(15)21)18(29-13)30(26,27)14-6-8-28-11-14/h4-9,11H,10,12H2,1-3H3,(H,24,25)
InChIKeyXUVNHHPLWANQNX-UHFFFAOYSA-N
MW468.60 g/mol
LogP5.37
Rot. Bonds6

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

2,2-dimethylpropyl-[[4-(2-fluoro-3-pyridinyl)-5-thiophen-3-ylsulfonylthiophen-2-yl]methyl]carbamic acid (PubChem CID 68729936) has the molecular formula C20H21FN2O4S3 and a molecular weight of 468.60 g/mol. Its IUPAC name is 2,2-dimethylpropyl-[[4-(2-fluoro-3-pyridinyl)-5-thiophen-3-ylsulfonylthiophen-2-yl]methyl]carbamic acid.

Molecular Properties

Compound Name2,2-dimethylpropyl-[[4-(2-fluoro-3-pyridinyl)-5-thiophen-3-ylsulfonylthiophen-2-yl]methyl]carbamic acid
PubChem CID68729936
Molecular FormulaC20H21FN2O4S3
Molecular Weight468.60 g/mol
Exact Mass468.06
IUPAC Name2,2-dimethylpropyl-[[4-(2-fluoro-3-pyridinyl)-5-thiophen-3-ylsulfonylthiophen-2-yl]methyl]carbamic acid
SMILESCC(C)(C)CN(Cc1cc(-c2cccnc2F)c(S(=O)(=O)c2ccsc2)s1)C(=O)O
InChIInChI=1S/C20H21FN2O4S3/c1-20(2,3)12-23(19(24)25)10-13-9-16(15-5-4-7-22-17(15)21)18(29-13)30(26,27)14-6-8-28-11-14/h4-9,11H,10,12H2,1-3H3,(H,24,25)
InChIKeyXUVNHHPLWANQNX-UHFFFAOYSA-N
XLogP5.37
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.60
LogP ≤ 55.37
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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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl-[[4-(2-fluoro-3-pyridinyl)-5-thiophen-3-ylsulfonylthiophen-2-yl]methyl]carbamic acid?
The IUPAC name of 2,2-dimethylpropyl-[[4-(2-fluoro-3-pyridinyl)-5-thiophen-3-ylsulfonylthiophen-2-yl]methyl]carbamic acid (CID 68729936) is 2,2-dimethylpropyl-[[4-(2-fluoro-3-pyridinyl)-5-thiophen-3-ylsulfonylthiophen-2-yl]methyl]carbamic acid.
What is the SMILES notation for 2,2-dimethylpropyl-[[4-(2-fluoro-3-pyridinyl)-5-thiophen-3-ylsulfonylthiophen-2-yl]methyl]carbamic acid?
The canonical SMILES for 2,2-dimethylpropyl-[[4-(2-fluoro-3-pyridinyl)-5-thiophen-3-ylsulfonylthiophen-2-yl]methyl]carbamic acid is CC(C)(C)CN(Cc1cc(-c2cccnc2F)c(S(=O)(=O)c2ccsc2)s1)C(=O)O.
What is the InChIKey of 2,2-dimethylpropyl-[[4-(2-fluoro-3-pyridinyl)-5-thiophen-3-ylsulfonylthiophen-2-yl]methyl]carbamic acid?
The InChIKey is XUVNHHPLWANQNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O4S3/c1-20(2,3)12-23(19(24)25)10-13-9-16(15-5-4-7-22-17(15)21)18(29-13)30(26,27)14-6-8-28-11-14/h4-9,11H,10,12H2,1-3H3,(H,24,25).
What are the key properties of 2,2-dimethylpropyl-[[4-(2-fluoro-3-pyridinyl)-5-thiophen-3-ylsulfonylthiophen-2-yl]methyl]carbamic acid?
2,2-dimethylpropyl-[[4-(2-fluoro-3-pyridinyl)-5-thiophen-3-ylsulfonylthiophen-2-yl]methyl]carbamic acid has a molecular weight of 468.60 g/mol, XLogP of 5.37, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl-[[4-(2-fluoro-3-pyridinyl)-5-thiophen-3-ylsulfonylthiophen-2-yl]methyl]carbamic acid is sourced from PubChem (CID 68729936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).