[1-[4-[8-(4-methylthiophen-2-yl)-5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl]phenyl]cyclobutyl]carbamic acid

C30H25N3O3S — CID 68786347

IUPAC[1-[4-[8-(4-methylthiophen-2-yl)-5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl]phenyl]cyclobutyl]carbamic acid
SMILESCc1csc(-c2c[nH]c(=O)c3cc(-c4ccccc4)c(-c4ccc(C5(NC(=O)O)CCC5)cc4)nc23)c1
InChIInChI=1S/C30H25N3O3S/c1-18-14-25(37-17-18)24-16-31-28(34)23-15-22(19-6-3-2-4-7-19)26(32-27(23)24)20-8-10-21(11-9-20)30(12-5-13-30)33-29(35)36/h2-4,6-11,14-17,33H,5,12-13H2,1H3,(H,31,34)(H,35,36)
InChIKeyGXWWESRRWZBCLH-UHFFFAOYSA-N
MW507.62 g/mol
LogP6.94
Rot. Bonds5

About [1-[4-[8-(4-methylthiophen-2-yl)-5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl]phenyl]cyclobutyl]carbamic acid

[1-[4-[8-(4-methylthiophen-2-yl)-5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl]phenyl]cyclobutyl]carbamic acid (PubChem CID 68786347) has the molecular formula C30H25N3O3S and a molecular weight of 507.62 g/mol. Its IUPAC name is [1-[4-[8-(4-methylthiophen-2-yl)-5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl]phenyl]cyclobutyl]carbamic acid.

Molecular Properties

Compound Name[1-[4-[8-(4-methylthiophen-2-yl)-5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl]phenyl]cyclobutyl]carbamic acid
PubChem CID68786347
Molecular FormulaC30H25N3O3S
Molecular Weight507.62 g/mol
Exact Mass507.16
IUPAC Name[1-[4-[8-(4-methylthiophen-2-yl)-5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl]phenyl]cyclobutyl]carbamic acid
SMILESCc1csc(-c2c[nH]c(=O)c3cc(-c4ccccc4)c(-c4ccc(C5(NC(=O)O)CCC5)cc4)nc23)c1
InChIInChI=1S/C30H25N3O3S/c1-18-14-25(37-17-18)24-16-31-28(34)23-15-22(19-6-3-2-4-7-19)26(32-27(23)24)20-8-10-21(11-9-20)30(12-5-13-30)33-29(35)36/h2-4,6-11,14-17,33H,5,12-13H2,1H3,(H,31,34)(H,35,36)
InChIKeyGXWWESRRWZBCLH-UHFFFAOYSA-N
XLogP6.94
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.62
LogP ≤ 56.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-[4-[8-(4-methylthiophen-2-yl)-5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl]phenyl]cyclobutyl]carbamic acid?
The IUPAC name of [1-[4-[8-(4-methylthiophen-2-yl)-5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl]phenyl]cyclobutyl]carbamic acid (CID 68786347) is [1-[4-[8-(4-methylthiophen-2-yl)-5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl]phenyl]cyclobutyl]carbamic acid.
What is the SMILES notation for [1-[4-[8-(4-methylthiophen-2-yl)-5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl]phenyl]cyclobutyl]carbamic acid?
The canonical SMILES for [1-[4-[8-(4-methylthiophen-2-yl)-5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl]phenyl]cyclobutyl]carbamic acid is Cc1csc(-c2c[nH]c(=O)c3cc(-c4ccccc4)c(-c4ccc(C5(NC(=O)O)CCC5)cc4)nc23)c1.
What is the InChIKey of [1-[4-[8-(4-methylthiophen-2-yl)-5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl]phenyl]cyclobutyl]carbamic acid?
The InChIKey is GXWWESRRWZBCLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N3O3S/c1-18-14-25(37-17-18)24-16-31-28(34)23-15-22(19-6-3-2-4-7-19)26(32-27(23)24)20-8-10-21(11-9-20)30(12-5-13-30)33-29(35)36/h2-4,6-11,14-17,33H,5,12-13H2,1H3,(H,31,34)(H,35,36).
What are the key properties of [1-[4-[8-(4-methylthiophen-2-yl)-5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl]phenyl]cyclobutyl]carbamic acid?
[1-[4-[8-(4-methylthiophen-2-yl)-5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl]phenyl]cyclobutyl]carbamic acid has a molecular weight of 507.62 g/mol, XLogP of 6.94, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[8-(4-methylthiophen-2-yl)-5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl]phenyl]cyclobutyl]carbamic acid is sourced from PubChem (CID 68786347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).