6-[(4-chlorophenyl)-hydroxymethyl]-1-methyl-4-(5-methylthiophen-2-yl)-1,7-naphthyridin-2-one;1-methylimidazole

C25H23ClN4O2S — CID 143997386

IUPAC6-[(4-chlorophenyl)-hydroxymethyl]-1-methyl-4-(5-methylthiophen-2-yl)-1,7-naphthyridin-2-one;1-methylimidazole
SMILESCc1ccc(-c2cc(=O)n(C)c3cnc(C(O)c4ccc(Cl)cc4)cc23)s1.Cn1ccnc1
InChIInChI=1S/C21H17ClN2O2S.C4H6N2/c1-12-3-8-19(27-12)16-10-20(25)24(2)18-11-23-17(9-15(16)18)21(26)13-4-6-14(22)7-5-13;1-6-3-2-5-4-6/h3-11,21,26H,1-2H3;2-4H,1H3
InChIKeyVFSIEWMTPPDANN-UHFFFAOYSA-N
MW479.01 g/mol
LogP5.13
Rot. Bonds3

About 6-[(4-chlorophenyl)-hydroxymethyl]-1-methyl-4-(5-methylthiophen-2-yl)-1,7-naphthyridin-2-one;1-methylimidazole

6-[(4-chlorophenyl)-hydroxymethyl]-1-methyl-4-(5-methylthiophen-2-yl)-1,7-naphthyridin-2-one;1-methylimidazole (PubChem CID 143997386) has the molecular formula C25H23ClN4O2S and a molecular weight of 479.01 g/mol. Its IUPAC name is 6-[(4-chlorophenyl)-hydroxymethyl]-1-methyl-4-(5-methylthiophen-2-yl)-1,7-naphthyridin-2-one;1-methylimidazole.

Molecular Properties

Compound Name6-[(4-chlorophenyl)-hydroxymethyl]-1-methyl-4-(5-methylthiophen-2-yl)-1,7-naphthyridin-2-one;1-methylimidazole
PubChem CID143997386
Molecular FormulaC25H23ClN4O2S
Molecular Weight479.01 g/mol
Exact Mass478.12
IUPAC Name6-[(4-chlorophenyl)-hydroxymethyl]-1-methyl-4-(5-methylthiophen-2-yl)-1,7-naphthyridin-2-one;1-methylimidazole
SMILESCc1ccc(-c2cc(=O)n(C)c3cnc(C(O)c4ccc(Cl)cc4)cc23)s1.Cn1ccnc1
InChIInChI=1S/C21H17ClN2O2S.C4H6N2/c1-12-3-8-19(27-12)16-10-20(25)24(2)18-11-23-17(9-15(16)18)21(26)13-4-6-14(22)7-5-13;1-6-3-2-5-4-6/h3-11,21,26H,1-2H3;2-4H,1H3
InChIKeyVFSIEWMTPPDANN-UHFFFAOYSA-N
XLogP5.13
TPSA72.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.01
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-chlorophenyl)-hydroxymethyl]-1-methyl-4-(5-methylthiophen-2-yl)-1,7-naphthyridin-2-one;1-methylimidazole?
The IUPAC name of 6-[(4-chlorophenyl)-hydroxymethyl]-1-methyl-4-(5-methylthiophen-2-yl)-1,7-naphthyridin-2-one;1-methylimidazole (CID 143997386) is 6-[(4-chlorophenyl)-hydroxymethyl]-1-methyl-4-(5-methylthiophen-2-yl)-1,7-naphthyridin-2-one;1-methylimidazole.
What is the SMILES notation for 6-[(4-chlorophenyl)-hydroxymethyl]-1-methyl-4-(5-methylthiophen-2-yl)-1,7-naphthyridin-2-one;1-methylimidazole?
The canonical SMILES for 6-[(4-chlorophenyl)-hydroxymethyl]-1-methyl-4-(5-methylthiophen-2-yl)-1,7-naphthyridin-2-one;1-methylimidazole is Cc1ccc(-c2cc(=O)n(C)c3cnc(C(O)c4ccc(Cl)cc4)cc23)s1.Cn1ccnc1.
What is the InChIKey of 6-[(4-chlorophenyl)-hydroxymethyl]-1-methyl-4-(5-methylthiophen-2-yl)-1,7-naphthyridin-2-one;1-methylimidazole?
The InChIKey is VFSIEWMTPPDANN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2O2S.C4H6N2/c1-12-3-8-19(27-12)16-10-20(25)24(2)18-11-23-17(9-15(16)18)21(26)13-4-6-14(22)7-5-13;1-6-3-2-5-4-6/h3-11,21,26H,1-2H3;2-4H,1H3.
What are the key properties of 6-[(4-chlorophenyl)-hydroxymethyl]-1-methyl-4-(5-methylthiophen-2-yl)-1,7-naphthyridin-2-one;1-methylimidazole?
6-[(4-chlorophenyl)-hydroxymethyl]-1-methyl-4-(5-methylthiophen-2-yl)-1,7-naphthyridin-2-one;1-methylimidazole has a molecular weight of 479.01 g/mol, XLogP of 5.13, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-chlorophenyl)-hydroxymethyl]-1-methyl-4-(5-methylthiophen-2-yl)-1,7-naphthyridin-2-one;1-methylimidazole is sourced from PubChem (CID 143997386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).