3-N-(4-fluorophenyl)-7-(2-methyl-4-pyridinyl)-1-benzothiophene-2,3-diamine

C20H16FN3S — CID 86580832

IUPAC3-N-(4-fluorophenyl)-7-(2-methyl-4-pyridinyl)-1-benzothiophene-2,3-diamine
SMILESCc1cc(-c2cccc3c(Nc4ccc(F)cc4)c(N)sc23)ccn1
InChIInChI=1S/C20H16FN3S/c1-12-11-13(9-10-23-12)16-3-2-4-17-18(20(22)25-19(16)17)24-15-7-5-14(21)6-8-15/h2-11,24H,22H2,1H3
InChIKeyBCTKZVDXUAKZQY-UHFFFAOYSA-N
MW349.43 g/mol
LogP5.74
Rot. Bonds3

About 3-N-(4-fluorophenyl)-7-(2-methyl-4-pyridinyl)-1-benzothiophene-2,3-diamine

3-N-(4-fluorophenyl)-7-(2-methyl-4-pyridinyl)-1-benzothiophene-2,3-diamine (PubChem CID 86580832) has the molecular formula C20H16FN3S and a molecular weight of 349.43 g/mol. Its IUPAC name is 3-N-(4-fluorophenyl)-7-(2-methyl-4-pyridinyl)-1-benzothiophene-2,3-diamine.

Molecular Properties

Compound Name3-N-(4-fluorophenyl)-7-(2-methyl-4-pyridinyl)-1-benzothiophene-2,3-diamine
PubChem CID86580832
Molecular FormulaC20H16FN3S
Molecular Weight349.43 g/mol
Exact Mass349.10
IUPAC Name3-N-(4-fluorophenyl)-7-(2-methyl-4-pyridinyl)-1-benzothiophene-2,3-diamine
SMILESCc1cc(-c2cccc3c(Nc4ccc(F)cc4)c(N)sc23)ccn1
InChIInChI=1S/C20H16FN3S/c1-12-11-13(9-10-23-12)16-3-2-4-17-18(20(22)25-19(16)17)24-15-7-5-14(21)6-8-15/h2-11,24H,22H2,1H3
InChIKeyBCTKZVDXUAKZQY-UHFFFAOYSA-N
XLogP5.74
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.43
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-N-(4-fluorophenyl)-7-(2-methyl-4-pyridinyl)-1-benzothiophene-2,3-diamine?
The IUPAC name of 3-N-(4-fluorophenyl)-7-(2-methyl-4-pyridinyl)-1-benzothiophene-2,3-diamine (CID 86580832) is 3-N-(4-fluorophenyl)-7-(2-methyl-4-pyridinyl)-1-benzothiophene-2,3-diamine.
What is the SMILES notation for 3-N-(4-fluorophenyl)-7-(2-methyl-4-pyridinyl)-1-benzothiophene-2,3-diamine?
The canonical SMILES for 3-N-(4-fluorophenyl)-7-(2-methyl-4-pyridinyl)-1-benzothiophene-2,3-diamine is Cc1cc(-c2cccc3c(Nc4ccc(F)cc4)c(N)sc23)ccn1.
What is the InChIKey of 3-N-(4-fluorophenyl)-7-(2-methyl-4-pyridinyl)-1-benzothiophene-2,3-diamine?
The InChIKey is BCTKZVDXUAKZQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN3S/c1-12-11-13(9-10-23-12)16-3-2-4-17-18(20(22)25-19(16)17)24-15-7-5-14(21)6-8-15/h2-11,24H,22H2,1H3.
What are the key properties of 3-N-(4-fluorophenyl)-7-(2-methyl-4-pyridinyl)-1-benzothiophene-2,3-diamine?
3-N-(4-fluorophenyl)-7-(2-methyl-4-pyridinyl)-1-benzothiophene-2,3-diamine has a molecular weight of 349.43 g/mol, XLogP of 5.74, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(4-fluorophenyl)-7-(2-methyl-4-pyridinyl)-1-benzothiophene-2,3-diamine is sourced from PubChem (CID 86580832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).