N-[(5-fluoro-1-methylbenzimidazol-2-yl)methyl]-7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide

C23H20FN3O2S — CID 166202065

IUPACN-[(5-fluoro-1-methylbenzimidazol-2-yl)methyl]-7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
SMILESCOc1ccc2c(c1)CCc1cc(C(=O)NCc3nc4cc(F)ccc4n3C)sc1-2
InChIInChI=1S/C23H20FN3O2S/c1-27-19-8-5-15(24)11-18(19)26-21(27)12-25-23(28)20-10-14-4-3-13-9-16(29-2)6-7-17(13)22(14)30-20/h5-11H,3-4,12H2,1-2H3,(H,25,28)
InChIKeyLNDFPGYHTLAIOE-UHFFFAOYSA-N
MW421.50 g/mol
LogP4.48
Rot. Bonds4

About N-[(5-fluoro-1-methylbenzimidazol-2-yl)methyl]-7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide

N-[(5-fluoro-1-methylbenzimidazol-2-yl)methyl]-7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide (PubChem CID 166202065) has the molecular formula C23H20FN3O2S and a molecular weight of 421.50 g/mol. Its IUPAC name is N-[(5-fluoro-1-methylbenzimidazol-2-yl)methyl]-7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide.

Molecular Properties

Compound NameN-[(5-fluoro-1-methylbenzimidazol-2-yl)methyl]-7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
PubChem CID166202065
Molecular FormulaC23H20FN3O2S
Molecular Weight421.50 g/mol
Exact Mass421.13
IUPAC NameN-[(5-fluoro-1-methylbenzimidazol-2-yl)methyl]-7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
SMILESCOc1ccc2c(c1)CCc1cc(C(=O)NCc3nc4cc(F)ccc4n3C)sc1-2
InChIInChI=1S/C23H20FN3O2S/c1-27-19-8-5-15(24)11-18(19)26-21(27)12-25-23(28)20-10-14-4-3-13-9-16(29-2)6-7-17(13)22(14)30-20/h5-11H,3-4,12H2,1-2H3,(H,25,28)
InChIKeyLNDFPGYHTLAIOE-UHFFFAOYSA-N
XLogP4.48
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(5-fluoro-1-methylbenzimidazol-2-yl)methyl]-7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide?
The IUPAC name of N-[(5-fluoro-1-methylbenzimidazol-2-yl)methyl]-7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide (CID 166202065) is N-[(5-fluoro-1-methylbenzimidazol-2-yl)methyl]-7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide.
What is the SMILES notation for N-[(5-fluoro-1-methylbenzimidazol-2-yl)methyl]-7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide?
The canonical SMILES for N-[(5-fluoro-1-methylbenzimidazol-2-yl)methyl]-7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide is COc1ccc2c(c1)CCc1cc(C(=O)NCc3nc4cc(F)ccc4n3C)sc1-2.
What is the InChIKey of N-[(5-fluoro-1-methylbenzimidazol-2-yl)methyl]-7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide?
The InChIKey is LNDFPGYHTLAIOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN3O2S/c1-27-19-8-5-15(24)11-18(19)26-21(27)12-25-23(28)20-10-14-4-3-13-9-16(29-2)6-7-17(13)22(14)30-20/h5-11H,3-4,12H2,1-2H3,(H,25,28).
What are the key properties of N-[(5-fluoro-1-methylbenzimidazol-2-yl)methyl]-7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide?
N-[(5-fluoro-1-methylbenzimidazol-2-yl)methyl]-7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide has a molecular weight of 421.50 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-fluoro-1-methylbenzimidazol-2-yl)methyl]-7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide is sourced from PubChem (CID 166202065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).