2,7-bis(1H-benzimidazol-2-yl)-5-(4-methylsulfanylphenyl)-1H-1,8-naphthyridin-4-one

C29H20N6OS — CID 5472426

IUPAC2,7-bis(1H-benzimidazol-2-yl)-5-(4-methylsulfanylphenyl)-1H-1,8-naphthyridin-4-one
SMILESCSc1ccc(-c2cc(-c3nc4ccccc4[nH]3)nc3[nH]c(-c4nc5ccccc5[nH]4)cc(=O)c23)cc1
InChIInChI=1S/C29H20N6OS/c1-37-17-12-10-16(11-13-17)18-14-23(27-30-19-6-2-3-7-20(19)31-27)34-29-26(18)25(36)15-24(35-29)28-32-21-8-4-5-9-22(21)33-28/h2-15H,1H3,(H,30,31)(H,32,33)(H,34,35,36)
InChIKeyMDIXNOMRVRRILV-UHFFFAOYSA-N
MW500.59 g/mol
LogP6.40
Rot. Bonds4

About 2,7-bis(1H-benzimidazol-2-yl)-5-(4-methylsulfanylphenyl)-1H-1,8-naphthyridin-4-one

2,7-bis(1H-benzimidazol-2-yl)-5-(4-methylsulfanylphenyl)-1H-1,8-naphthyridin-4-one (PubChem CID 5472426) has the molecular formula C29H20N6OS and a molecular weight of 500.59 g/mol. Its IUPAC name is 2,7-bis(1H-benzimidazol-2-yl)-5-(4-methylsulfanylphenyl)-1H-1,8-naphthyridin-4-one.

Molecular Properties

Compound Name2,7-bis(1H-benzimidazol-2-yl)-5-(4-methylsulfanylphenyl)-1H-1,8-naphthyridin-4-one
PubChem CID5472426
Molecular FormulaC29H20N6OS
Molecular Weight500.59 g/mol
Exact Mass500.14
IUPAC Name2,7-bis(1H-benzimidazol-2-yl)-5-(4-methylsulfanylphenyl)-1H-1,8-naphthyridin-4-one
SMILESCSc1ccc(-c2cc(-c3nc4ccccc4[nH]3)nc3[nH]c(-c4nc5ccccc5[nH]4)cc(=O)c23)cc1
InChIInChI=1S/C29H20N6OS/c1-37-17-12-10-16(11-13-17)18-14-23(27-30-19-6-2-3-7-20(19)31-27)34-29-26(18)25(36)15-24(35-29)28-32-21-8-4-5-9-22(21)33-28/h2-15H,1H3,(H,30,31)(H,32,33)(H,34,35,36)
InChIKeyMDIXNOMRVRRILV-UHFFFAOYSA-N
XLogP6.40
TPSA103.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.59
LogP ≤ 56.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,7-bis(1H-benzimidazol-2-yl)-5-(4-methylsulfanylphenyl)-1H-1,8-naphthyridin-4-one?
The IUPAC name of 2,7-bis(1H-benzimidazol-2-yl)-5-(4-methylsulfanylphenyl)-1H-1,8-naphthyridin-4-one (CID 5472426) is 2,7-bis(1H-benzimidazol-2-yl)-5-(4-methylsulfanylphenyl)-1H-1,8-naphthyridin-4-one.
What is the SMILES notation for 2,7-bis(1H-benzimidazol-2-yl)-5-(4-methylsulfanylphenyl)-1H-1,8-naphthyridin-4-one?
The canonical SMILES for 2,7-bis(1H-benzimidazol-2-yl)-5-(4-methylsulfanylphenyl)-1H-1,8-naphthyridin-4-one is CSc1ccc(-c2cc(-c3nc4ccccc4[nH]3)nc3[nH]c(-c4nc5ccccc5[nH]4)cc(=O)c23)cc1.
What is the InChIKey of 2,7-bis(1H-benzimidazol-2-yl)-5-(4-methylsulfanylphenyl)-1H-1,8-naphthyridin-4-one?
The InChIKey is MDIXNOMRVRRILV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20N6OS/c1-37-17-12-10-16(11-13-17)18-14-23(27-30-19-6-2-3-7-20(19)31-27)34-29-26(18)25(36)15-24(35-29)28-32-21-8-4-5-9-22(21)33-28/h2-15H,1H3,(H,30,31)(H,32,33)(H,34,35,36).
What are the key properties of 2,7-bis(1H-benzimidazol-2-yl)-5-(4-methylsulfanylphenyl)-1H-1,8-naphthyridin-4-one?
2,7-bis(1H-benzimidazol-2-yl)-5-(4-methylsulfanylphenyl)-1H-1,8-naphthyridin-4-one has a molecular weight of 500.59 g/mol, XLogP of 6.40, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-bis(1H-benzimidazol-2-yl)-5-(4-methylsulfanylphenyl)-1H-1,8-naphthyridin-4-one is sourced from PubChem (CID 5472426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).