4-chloro-1-[(4-methoxyphenyl)methyl]-2-oxo-1,8-naphthyridine-3-carbonitrile;bis(4-chloro-2-oxo-1H-1,8-naphthyridine-3-carbonitrile);2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1H-1,8-naphthyridine-3-carbonitrile;piperazin-1-yl(thiophen-2-yl)methanone

C62H47Cl3N16O7S2 — CID 158161326

IUPAC4-chloro-1-[(4-methoxyphenyl)methyl]-2-oxo-1,8-naphthyridine-3-carbonitrile;bis(4-chloro-2-oxo-1H-1,8-naphthyridine-3-carbonitrile);2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1H-1,8-naphthyridine-3-carbonitrile;piperazin-1-yl(thiophen-2-yl)methanone
SMILESCOc1ccc(Cn2c(=O)c(C#N)c(Cl)c3cccnc32)cc1.N#Cc1c(Cl)c2cccnc2[nH]c1=O.N#Cc1c(Cl)c2cccnc2[nH]c1=O.N#Cc1c(N2CCN(C(=O)c3cccs3)CC2)c2cccnc2[nH]c1=O.O=C(c1cccs1)N1CCNCC1
InChIInChI=1S/C18H15N5O2S.C17H12ClN3O2.2C9H4ClN3O.C9H12N2OS/c19-11-13-15(12-3-1-5-20-16(12)21-17(13)24)22-6-8-23(9-7-22)18(25)14-4-2-10-26-14;1-23-12-6-4-11(5-7-12)10-21-16-13(3-2-8-20-16)15(18)14(9-19)17(21)22;2*10-7-5-2-1-3-12-8(5)13-9(14)6(7)4-11;12-9(8-2-1-7-13-8)11-5-3-10-4-6-11/h1-5,10H,6-9H2,(H,20,21,24);2-8H,10H2,1H3;2*1-3H,(H,12,13,14);1-2,7,10H,3-6H2
InChIKeyFWHQCGGOHYWXAV-UHFFFAOYSA-N
MW1298.66 g/mol
LogP8.49
Rot. Bonds6

About 4-chloro-1-[(4-methoxyphenyl)methyl]-2-oxo-1,8-naphthyridine-3-carbonitrile;bis(4-chloro-2-oxo-1H-1,8-naphthyridine-3-carbonitrile);2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1H-1,8-naphthyridine-3-carbonitrile;piperazin-1-yl(thiophen-2-yl)methanone

4-chloro-1-[(4-methoxyphenyl)methyl]-2-oxo-1,8-naphthyridine-3-carbonitrile;bis(4-chloro-2-oxo-1H-1,8-naphthyridine-3-carbonitrile);2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1H-1,8-naphthyridine-3-carbonitrile;piperazin-1-yl(thiophen-2-yl)methanone (PubChem CID 158161326) has the molecular formula C62H47Cl3N16O7S2 and a molecular weight of 1298.66 g/mol. Its IUPAC name is 4-chloro-1-[(4-methoxyphenyl)methyl]-2-oxo-1,8-naphthyridine-3-carbonitrile;bis(4-chloro-2-oxo-1H-1,8-naphthyridine-3-carbonitrile);2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1H-1,8-naphthyridine-3-carbonitrile;piperazin-1-yl(thiophen-2-yl)methanone.

Molecular Properties

Compound Name4-chloro-1-[(4-methoxyphenyl)methyl]-2-oxo-1,8-naphthyridine-3-carbonitrile;bis(4-chloro-2-oxo-1H-1,8-naphthyridine-3-carbonitrile);2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1H-1,8-naphthyridine-3-carbonitrile;piperazin-1-yl(thiophen-2-yl)methanone
PubChem CID158161326
Molecular FormulaC62H47Cl3N16O7S2
Molecular Weight1298.66 g/mol
Exact Mass1296.23
IUPAC Name4-chloro-1-[(4-methoxyphenyl)methyl]-2-oxo-1,8-naphthyridine-3-carbonitrile;bis(4-chloro-2-oxo-1H-1,8-naphthyridine-3-carbonitrile);2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1H-1,8-naphthyridine-3-carbonitrile;piperazin-1-yl(thiophen-2-yl)methanone
SMILESCOc1ccc(Cn2c(=O)c(C#N)c(Cl)c3cccnc32)cc1.N#Cc1c(Cl)c2cccnc2[nH]c1=O.N#Cc1c(Cl)c2cccnc2[nH]c1=O.N#Cc1c(N2CCN(C(=O)c3cccs3)CC2)c2cccnc2[nH]c1=O.O=C(c1cccs1)N1CCNCC1
InChIInChI=1S/C18H15N5O2S.C17H12ClN3O2.2C9H4ClN3O.C9H12N2OS/c19-11-13-15(12-3-1-5-20-16(12)21-17(13)24)22-6-8-23(9-7-22)18(25)14-4-2-10-26-14;1-23-12-6-4-11(5-7-12)10-21-16-13(3-2-8-20-16)15(18)14(9-19)17(21)22;2*10-7-5-2-1-3-12-8(5)13-9(14)6(7)4-11;12-9(8-2-1-7-13-8)11-5-3-10-4-6-11/h1-5,10H,6-9H2,(H,20,21,24);2-8H,10H2,1H3;2*1-3H,(H,12,13,14);1-2,7,10H,3-6H2
InChIKeyFWHQCGGOHYWXAV-UHFFFAOYSA-N
XLogP8.49
TPSA332.42 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds6
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001298.66
LogP ≤ 58.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Analyze 4-chloro-1-[(4-methoxyphenyl)methyl]-2-oxo-1,8-naphthyridine-3-carbonitrile;bis(4-chloro-2-oxo-1H-1,8-naphthyridine-3-carbonitrile);2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1H-1,8-naphthyridine-3-carbonitrile;piperazin-1-yl(thiophen-2-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-[(4-methoxyphenyl)methyl]-2-oxo-1,8-naphthyridine-3-carbonitrile;bis(4-chloro-2-oxo-1H-1,8-naphthyridine-3-carbonitrile);2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1H-1,8-naphthyridine-3-carbonitrile;piperazin-1-yl(thiophen-2-yl)methanone?
The IUPAC name of 4-chloro-1-[(4-methoxyphenyl)methyl]-2-oxo-1,8-naphthyridine-3-carbonitrile;bis(4-chloro-2-oxo-1H-1,8-naphthyridine-3-carbonitrile);2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1H-1,8-naphthyridine-3-carbonitrile;piperazin-1-yl(thiophen-2-yl)methanone (CID 158161326) is 4-chloro-1-[(4-methoxyphenyl)methyl]-2-oxo-1,8-naphthyridine-3-carbonitrile;bis(4-chloro-2-oxo-1H-1,8-naphthyridine-3-carbonitrile);2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1H-1,8-naphthyridine-3-carbonitrile;piperazin-1-yl(thiophen-2-yl)methanone.
What is the SMILES notation for 4-chloro-1-[(4-methoxyphenyl)methyl]-2-oxo-1,8-naphthyridine-3-carbonitrile;bis(4-chloro-2-oxo-1H-1,8-naphthyridine-3-carbonitrile);2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1H-1,8-naphthyridine-3-carbonitrile;piperazin-1-yl(thiophen-2-yl)methanone?
The canonical SMILES for 4-chloro-1-[(4-methoxyphenyl)methyl]-2-oxo-1,8-naphthyridine-3-carbonitrile;bis(4-chloro-2-oxo-1H-1,8-naphthyridine-3-carbonitrile);2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1H-1,8-naphthyridine-3-carbonitrile;piperazin-1-yl(thiophen-2-yl)methanone is COc1ccc(Cn2c(=O)c(C#N)c(Cl)c3cccnc32)cc1.N#Cc1c(Cl)c2cccnc2[nH]c1=O.N#Cc1c(Cl)c2cccnc2[nH]c1=O.N#Cc1c(N2CCN(C(=O)c3cccs3)CC2)c2cccnc2[nH]c1=O.O=C(c1cccs1)N1CCNCC1.
What is the InChIKey of 4-chloro-1-[(4-methoxyphenyl)methyl]-2-oxo-1,8-naphthyridine-3-carbonitrile;bis(4-chloro-2-oxo-1H-1,8-naphthyridine-3-carbonitrile);2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1H-1,8-naphthyridine-3-carbonitrile;piperazin-1-yl(thiophen-2-yl)methanone?
The InChIKey is FWHQCGGOHYWXAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5O2S.C17H12ClN3O2.2C9H4ClN3O.C9H12N2OS/c19-11-13-15(12-3-1-5-20-16(12)21-17(13)24)22-6-8-23(9-7-22)18(25)14-4-2-10-26-14;1-23-12-6-4-11(5-7-12)10-21-16-13(3-2-8-20-16)15(18)14(9-19)17(21)22;2*10-7-5-2-1-3-12-8(5)13-9(14)6(7)4-11;12-9(8-2-1-7-13-8)11-5-3-10-4-6-11/h1-5,10H,6-9H2,(H,20,21,24);2-8H,10H2,1H3;2*1-3H,(H,12,13,14);1-2,7,10H,3-6H2.
What are the key properties of 4-chloro-1-[(4-methoxyphenyl)methyl]-2-oxo-1,8-naphthyridine-3-carbonitrile;bis(4-chloro-2-oxo-1H-1,8-naphthyridine-3-carbonitrile);2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1H-1,8-naphthyridine-3-carbonitrile;piperazin-1-yl(thiophen-2-yl)methanone?
4-chloro-1-[(4-methoxyphenyl)methyl]-2-oxo-1,8-naphthyridine-3-carbonitrile;bis(4-chloro-2-oxo-1H-1,8-naphthyridine-3-carbonitrile);2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1H-1,8-naphthyridine-3-carbonitrile;piperazin-1-yl(thiophen-2-yl)methanone has a molecular weight of 1298.66 g/mol, XLogP of 8.49, 6 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-[(4-methoxyphenyl)methyl]-2-oxo-1,8-naphthyridine-3-carbonitrile;bis(4-chloro-2-oxo-1H-1,8-naphthyridine-3-carbonitrile);2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1H-1,8-naphthyridine-3-carbonitrile;piperazin-1-yl(thiophen-2-yl)methanone is sourced from PubChem (CID 158161326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).