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

C23H23FN2O5S2 — CID 87612045

IUPAC2,2-dimethylpropyl-[[4-(2-fluoro-3-pyridinyl)-5-(3-formylphenyl)sulfonylthiophen-2-yl]methyl]carbamic acid
SMILESCC(C)(C)CN(Cc1cc(-c2cccnc2F)c(S(=O)(=O)c2cccc(C=O)c2)s1)C(=O)O
InChIInChI=1S/C23H23FN2O5S2/c1-23(2,3)14-26(22(28)29)12-16-11-19(18-8-5-9-25-20(18)24)21(32-16)33(30,31)17-7-4-6-15(10-17)13-27/h4-11,13H,12,14H2,1-3H3,(H,28,29)
InChIKeyCFPOEKBNPNJPLT-UHFFFAOYSA-N
MW490.58 g/mol
LogP5.12
Rot. Bonds7

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

2,2-dimethylpropyl-[[4-(2-fluoro-3-pyridinyl)-5-(3-formylphenyl)sulfonylthiophen-2-yl]methyl]carbamic acid (PubChem CID 87612045) has the molecular formula C23H23FN2O5S2 and a molecular weight of 490.58 g/mol. Its IUPAC name is 2,2-dimethylpropyl-[[4-(2-fluoro-3-pyridinyl)-5-(3-formylphenyl)sulfonylthiophen-2-yl]methyl]carbamic acid.

Molecular Properties

Compound Name2,2-dimethylpropyl-[[4-(2-fluoro-3-pyridinyl)-5-(3-formylphenyl)sulfonylthiophen-2-yl]methyl]carbamic acid
PubChem CID87612045
Molecular FormulaC23H23FN2O5S2
Molecular Weight490.58 g/mol
Exact Mass490.10
IUPAC Name2,2-dimethylpropyl-[[4-(2-fluoro-3-pyridinyl)-5-(3-formylphenyl)sulfonylthiophen-2-yl]methyl]carbamic acid
SMILESCC(C)(C)CN(Cc1cc(-c2cccnc2F)c(S(=O)(=O)c2cccc(C=O)c2)s1)C(=O)O
InChIInChI=1S/C23H23FN2O5S2/c1-23(2,3)14-26(22(28)29)12-16-11-19(18-8-5-9-25-20(18)24)21(32-16)33(30,31)17-7-4-6-15(10-17)13-27/h4-11,13H,12,14H2,1-3H3,(H,28,29)
InChIKeyCFPOEKBNPNJPLT-UHFFFAOYSA-N
XLogP5.12
TPSA104.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.58
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', '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-(3-formylphenyl)sulfonylthiophen-2-yl]methyl]carbamic acid?
The IUPAC name of 2,2-dimethylpropyl-[[4-(2-fluoro-3-pyridinyl)-5-(3-formylphenyl)sulfonylthiophen-2-yl]methyl]carbamic acid (CID 87612045) is 2,2-dimethylpropyl-[[4-(2-fluoro-3-pyridinyl)-5-(3-formylphenyl)sulfonylthiophen-2-yl]methyl]carbamic acid.
What is the SMILES notation for 2,2-dimethylpropyl-[[4-(2-fluoro-3-pyridinyl)-5-(3-formylphenyl)sulfonylthiophen-2-yl]methyl]carbamic acid?
The canonical SMILES for 2,2-dimethylpropyl-[[4-(2-fluoro-3-pyridinyl)-5-(3-formylphenyl)sulfonylthiophen-2-yl]methyl]carbamic acid is CC(C)(C)CN(Cc1cc(-c2cccnc2F)c(S(=O)(=O)c2cccc(C=O)c2)s1)C(=O)O.
What is the InChIKey of 2,2-dimethylpropyl-[[4-(2-fluoro-3-pyridinyl)-5-(3-formylphenyl)sulfonylthiophen-2-yl]methyl]carbamic acid?
The InChIKey is CFPOEKBNPNJPLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN2O5S2/c1-23(2,3)14-26(22(28)29)12-16-11-19(18-8-5-9-25-20(18)24)21(32-16)33(30,31)17-7-4-6-15(10-17)13-27/h4-11,13H,12,14H2,1-3H3,(H,28,29).
What are the key properties of 2,2-dimethylpropyl-[[4-(2-fluoro-3-pyridinyl)-5-(3-formylphenyl)sulfonylthiophen-2-yl]methyl]carbamic acid?
2,2-dimethylpropyl-[[4-(2-fluoro-3-pyridinyl)-5-(3-formylphenyl)sulfonylthiophen-2-yl]methyl]carbamic acid has a molecular weight of 490.58 g/mol, XLogP of 5.12, 7 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-(3-formylphenyl)sulfonylthiophen-2-yl]methyl]carbamic acid is sourced from PubChem (CID 87612045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).