4-fluoro-N-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]-3-(phenoxymethyl)-1-benzothiophene-2-carboxamide

C27H22FN3O3S — CID 55881103

IUPAC4-fluoro-N-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]-3-(phenoxymethyl)-1-benzothiophene-2-carboxamide
SMILESCn1ccnc1COc1ccc(NC(=O)c2sc3cccc(F)c3c2COc2ccccc2)cc1
InChIInChI=1S/C27H22FN3O3S/c1-31-15-14-29-24(31)17-34-20-12-10-18(11-13-20)30-27(32)26-21(16-33-19-6-3-2-4-7-19)25-22(28)8-5-9-23(25)35-26/h2-15H,16-17H2,1H3,(H,30,32)
InChIKeyMTARYMRDSQUCJR-UHFFFAOYSA-N
MW487.56 g/mol
LogP6.18
Rot. Bonds8

About 4-fluoro-N-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]-3-(phenoxymethyl)-1-benzothiophene-2-carboxamide

4-fluoro-N-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]-3-(phenoxymethyl)-1-benzothiophene-2-carboxamide (PubChem CID 55881103) has the molecular formula C27H22FN3O3S and a molecular weight of 487.56 g/mol. Its IUPAC name is 4-fluoro-N-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]-3-(phenoxymethyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name4-fluoro-N-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]-3-(phenoxymethyl)-1-benzothiophene-2-carboxamide
PubChem CID55881103
Molecular FormulaC27H22FN3O3S
Molecular Weight487.56 g/mol
Exact Mass487.14
IUPAC Name4-fluoro-N-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]-3-(phenoxymethyl)-1-benzothiophene-2-carboxamide
SMILESCn1ccnc1COc1ccc(NC(=O)c2sc3cccc(F)c3c2COc2ccccc2)cc1
InChIInChI=1S/C27H22FN3O3S/c1-31-15-14-29-24(31)17-34-20-12-10-18(11-13-20)30-27(32)26-21(16-33-19-6-3-2-4-7-19)25-22(28)8-5-9-23(25)35-26/h2-15H,16-17H2,1H3,(H,30,32)
InChIKeyMTARYMRDSQUCJR-UHFFFAOYSA-N
XLogP6.18
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.56
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]-3-(phenoxymethyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 4-fluoro-N-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]-3-(phenoxymethyl)-1-benzothiophene-2-carboxamide (CID 55881103) is 4-fluoro-N-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]-3-(phenoxymethyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 4-fluoro-N-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]-3-(phenoxymethyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 4-fluoro-N-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]-3-(phenoxymethyl)-1-benzothiophene-2-carboxamide is Cn1ccnc1COc1ccc(NC(=O)c2sc3cccc(F)c3c2COc2ccccc2)cc1.
What is the InChIKey of 4-fluoro-N-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]-3-(phenoxymethyl)-1-benzothiophene-2-carboxamide?
The InChIKey is MTARYMRDSQUCJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN3O3S/c1-31-15-14-29-24(31)17-34-20-12-10-18(11-13-20)30-27(32)26-21(16-33-19-6-3-2-4-7-19)25-22(28)8-5-9-23(25)35-26/h2-15H,16-17H2,1H3,(H,30,32).
What are the key properties of 4-fluoro-N-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]-3-(phenoxymethyl)-1-benzothiophene-2-carboxamide?
4-fluoro-N-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]-3-(phenoxymethyl)-1-benzothiophene-2-carboxamide has a molecular weight of 487.56 g/mol, XLogP of 6.18, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]-3-(phenoxymethyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 55881103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).