N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-6-fluoro-1-benzothiophene-2-carboxamide

C15H16FNO3S — CID 103800992

IUPACN-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-6-fluoro-1-benzothiophene-2-carboxamide
SMILESCC1(C)OCC(CNC(=O)c2cc3ccc(F)cc3s2)O1
InChIInChI=1S/C15H16FNO3S/c1-15(2)19-8-11(20-15)7-17-14(18)13-5-9-3-4-10(16)6-12(9)21-13/h3-6,11H,7-8H2,1-2H3,(H,17,18)
InChIKeyLCCXUELLRVXCPL-UHFFFAOYSA-N
MW309.36 g/mol
LogP2.92
Rot. Bonds3

About N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-6-fluoro-1-benzothiophene-2-carboxamide

N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-6-fluoro-1-benzothiophene-2-carboxamide (PubChem CID 103800992) has the molecular formula C15H16FNO3S and a molecular weight of 309.36 g/mol. Its IUPAC name is N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-6-fluoro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-6-fluoro-1-benzothiophene-2-carboxamide
PubChem CID103800992
Molecular FormulaC15H16FNO3S
Molecular Weight309.36 g/mol
Exact Mass309.08
IUPAC NameN-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-6-fluoro-1-benzothiophene-2-carboxamide
SMILESCC1(C)OCC(CNC(=O)c2cc3ccc(F)cc3s2)O1
InChIInChI=1S/C15H16FNO3S/c1-15(2)19-8-11(20-15)7-17-14(18)13-5-9-3-4-10(16)6-12(9)21-13/h3-6,11H,7-8H2,1-2H3,(H,17,18)
InChIKeyLCCXUELLRVXCPL-UHFFFAOYSA-N
XLogP2.92
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-6-fluoro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-6-fluoro-1-benzothiophene-2-carboxamide (CID 103800992) is N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-6-fluoro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-6-fluoro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-6-fluoro-1-benzothiophene-2-carboxamide is CC1(C)OCC(CNC(=O)c2cc3ccc(F)cc3s2)O1.
What is the InChIKey of N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-6-fluoro-1-benzothiophene-2-carboxamide?
The InChIKey is LCCXUELLRVXCPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FNO3S/c1-15(2)19-8-11(20-15)7-17-14(18)13-5-9-3-4-10(16)6-12(9)21-13/h3-6,11H,7-8H2,1-2H3,(H,17,18).
What are the key properties of N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-6-fluoro-1-benzothiophene-2-carboxamide?
N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-6-fluoro-1-benzothiophene-2-carboxamide has a molecular weight of 309.36 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-6-fluoro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 103800992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).