N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide

C24H17FN2O3S — CID 55497237

IUPACN-[4-(1,3-benzoxazol-2-yl)phenyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
SMILESCOCc1c(C(=O)Nc2ccc(-c3nc4ccccc4o3)cc2)sc2cccc(F)c12
InChIInChI=1S/C24H17FN2O3S/c1-29-13-16-21-17(25)5-4-8-20(21)31-22(16)23(28)26-15-11-9-14(10-12-15)24-27-18-6-2-3-7-19(18)30-24/h2-12H,13H2,1H3,(H,26,28)
InChIKeyVAYAHKSFWCKRFY-UHFFFAOYSA-N
MW432.48 g/mol
LogP6.25
Rot. Bonds5

About N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide

N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide (PubChem CID 55497237) has the molecular formula C24H17FN2O3S and a molecular weight of 432.48 g/mol. Its IUPAC name is N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-(1,3-benzoxazol-2-yl)phenyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
PubChem CID55497237
Molecular FormulaC24H17FN2O3S
Molecular Weight432.48 g/mol
Exact Mass432.09
IUPAC NameN-[4-(1,3-benzoxazol-2-yl)phenyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
SMILESCOCc1c(C(=O)Nc2ccc(-c3nc4ccccc4o3)cc2)sc2cccc(F)c12
InChIInChI=1S/C24H17FN2O3S/c1-29-13-16-21-17(25)5-4-8-20(21)31-22(16)23(28)26-15-11-9-14(10-12-15)24-27-18-6-2-3-7-19(18)30-24/h2-12H,13H2,1H3,(H,26,28)
InChIKeyVAYAHKSFWCKRFY-UHFFFAOYSA-N
XLogP6.25
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.48
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide (CID 55497237) is N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide is COCc1c(C(=O)Nc2ccc(-c3nc4ccccc4o3)cc2)sc2cccc(F)c12.
What is the InChIKey of N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide?
The InChIKey is VAYAHKSFWCKRFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17FN2O3S/c1-29-13-16-21-17(25)5-4-8-20(21)31-22(16)23(28)26-15-11-9-14(10-12-15)24-27-18-6-2-3-7-19(18)30-24/h2-12H,13H2,1H3,(H,26,28).
What are the key properties of N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide?
N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide has a molecular weight of 432.48 g/mol, XLogP of 6.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 55497237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).