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

C70H68Cl2N12O16S2 — CID 159806533

IUPACbis(ethyl 4-chloro-2-oxo-1H-1,8-naphthyridine-3-carboxylate);ethyl 4-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-1,8-naphthyridine-3-carboxylate;ethyl 2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1H-1,8-naphthyridine-3-carboxylate;piperazin-1-yl(thiophen-2-yl)methanone
SMILESCCOC(=O)c1c(Cl)c2cccnc2[nH]c1=O.CCOC(=O)c1c(Cl)c2cccnc2[nH]c1=O.CCOC(=O)c1c(N2CCN(C(=O)c3cccs3)CC2)c2cccnc2[nH]c1=O.CCOC(=O)c1c(O)c2cccnc2n(Cc2ccc(OC)cc2)c1=O.O=C(c1cccs1)N1CCNCC1
InChIInChI=1S/C20H20N4O4S.C19H18N2O5.2C11H9ClN2O3.C9H12N2OS/c1-2-28-20(27)15-16(13-5-3-7-21-17(13)22-18(15)25)23-8-10-24(11-9-23)19(26)14-6-4-12-29-14;1-3-26-19(24)15-16(22)14-5-4-10-20-17(14)21(18(15)23)11-12-6-8-13(25-2)9-7-12;2*1-2-17-11(16)7-8(12)6-4-3-5-13-9(6)14-10(7)15;12-9(8-2-1-7-13-8)11-5-3-10-4-6-11/h3-7,12H,2,8-11H2,1H3,(H,21,22,25);4-10,22H,3,11H2,1-2H3;2*3-5H,2H2,1H3,(H,13,14,15);1-2,7,10H,3-6H2
InChIKeyNKLVDHAUYQUEMS-UHFFFAOYSA-N
MW1468.42 g/mol
LogP8.76
Rot. Bonds14

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

bis(ethyl 4-chloro-2-oxo-1H-1,8-naphthyridine-3-carboxylate);ethyl 4-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-1,8-naphthyridine-3-carboxylate;ethyl 2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1H-1,8-naphthyridine-3-carboxylate;piperazin-1-yl(thiophen-2-yl)methanone (PubChem CID 159806533) has the molecular formula C70H68Cl2N12O16S2 and a molecular weight of 1468.42 g/mol. Its IUPAC name is bis(ethyl 4-chloro-2-oxo-1H-1,8-naphthyridine-3-carboxylate);ethyl 4-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-1,8-naphthyridine-3-carboxylate;ethyl 2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1H-1,8-naphthyridine-3-carboxylate;piperazin-1-yl(thiophen-2-yl)methanone.

Molecular Properties

Compound Namebis(ethyl 4-chloro-2-oxo-1H-1,8-naphthyridine-3-carboxylate);ethyl 4-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-1,8-naphthyridine-3-carboxylate;ethyl 2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1H-1,8-naphthyridine-3-carboxylate;piperazin-1-yl(thiophen-2-yl)methanone
PubChem CID159806533
Molecular FormulaC70H68Cl2N12O16S2
Molecular Weight1468.42 g/mol
Exact Mass1466.37
IUPAC Namebis(ethyl 4-chloro-2-oxo-1H-1,8-naphthyridine-3-carboxylate);ethyl 4-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-1,8-naphthyridine-3-carboxylate;ethyl 2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1H-1,8-naphthyridine-3-carboxylate;piperazin-1-yl(thiophen-2-yl)methanone
SMILESCCOC(=O)c1c(Cl)c2cccnc2[nH]c1=O.CCOC(=O)c1c(Cl)c2cccnc2[nH]c1=O.CCOC(=O)c1c(N2CCN(C(=O)c3cccs3)CC2)c2cccnc2[nH]c1=O.CCOC(=O)c1c(O)c2cccnc2n(Cc2ccc(OC)cc2)c1=O.O=C(c1cccs1)N1CCNCC1
InChIInChI=1S/C20H20N4O4S.C19H18N2O5.2C11H9ClN2O3.C9H12N2OS/c1-2-28-20(27)15-16(13-5-3-7-21-17(13)22-18(15)25)23-8-10-24(11-9-23)19(26)14-6-4-12-29-14;1-3-26-19(24)15-16(22)14-5-4-10-20-17(14)21(18(15)23)11-12-6-8-13(25-2)9-7-12;2*1-2-17-11(16)7-8(12)6-4-3-5-13-9(6)14-10(7)15;12-9(8-2-1-7-13-8)11-5-3-10-4-6-11/h3-7,12H,2,8-11H2,1H3,(H,21,22,25);4-10,22H,3,11H2,1-2H3;2*3-5H,2H2,1H3,(H,13,14,15);1-2,7,10H,3-6H2
InChIKeyNKLVDHAUYQUEMS-UHFFFAOYSA-N
XLogP8.76
TPSA362.69 Ų
H-Bond Donors5
H-Bond Acceptors25
Rotatable Bonds14
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001468.42
LogP ≤ 58.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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

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Related Compounds

Ethyl 1-[(4-acetyloxyphenyl)methyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,8-naphthyridine-3-carboxylate
CID 11467121
Ethyl 1-[[4-(1-hydroxyethoxy)phenyl]methyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,8-naphthyridine-3-carboxylate
CID 143011043
Chloromethyl 1-[(4-carbonochloridoyloxyphenyl)methyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,8-naphthyridine-3-carboxylate
CID 143011062
ethyl 4-chloro-2-oxo-1H-1,8-naphthyridine-3-carboxylate;ethyl 2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1H-1,8-naphthyridine-3-carboxylate;piperazin-1-yl(thiophen-2-yl)methanone
CID 157189241
Ethyl 1-benzyl-2-oxo-4-piperazin-1-yl-1,8-naphthyridine-3-carboxylate;ethyl 1-benzyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,8-naphthyridine-3-carboxylate;thiophene-2-carbonyl chloride
CID 158018627
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
tert-butyl (2S)-2-amino-3-[6-[2-[8-[(4-methoxyphenyl)methyl]-6,7-dihydro-5H-1,8-naphthyridin-2-yl]ethoxy]-3-pyridinyl]propanoate;(2S)-2-[(3-chlorothiophene-2-carbonyl)amino]-3-[6-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-3-pyridinyl]propanoic acid
CID 158593841
Ethyl 1-benzyl-4-chloro-2-oxo-1,8-naphthyridine-3-carboxylate;ethyl 1-benzyl-2-oxo-4-piperazin-1-yl-1,8-naphthyridine-3-carboxylate;ethyl 1-benzyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,8-naphthyridine-3-carboxylate;piperazine;thiophene-2-carbonyl chloride
CID 159162704
diethyl propanedioate;bis(ethyl 4-chloro-1-[(4-methoxyphenyl)methyl]-2-oxo-1,7-naphthyridine-3-carboxylate);ethyl 4-chloro-2-oxo-1H-1,7-naphthyridine-3-carboxylate;ethyl 2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1H-1,7-naphthyridine-3-carboxylate;3-[(4-methoxyphenyl)methylamino]pyridine-4-carboxylic acid;1-[(4-methoxyphenyl)methyl]pyrido[3,4-d][1,3]oxazine-2,4-dione;piperazin-1-yl(thiophen-2-yl)methanone;trichloromethyl carbonochloridate
CID 159272006
diethyl propanedioate;bis(ethyl 4-chloro-1-[(4-methoxyphenyl)methyl]-2-oxo-1,5-naphthyridine-3-carboxylate);ethyl 4-chloro-2-oxo-1H-1,5-naphthyridine-3-carboxylate;ethyl 2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1H-1,5-naphthyridine-3-carboxylate;3-[(4-methoxyphenyl)methylamino]pyridine-2-carboxylic acid;1-[(4-methoxyphenyl)methyl]pyrido[3,2-d][1,3]oxazine-2,4-dione;piperazin-1-yl(thiophen-2-yl)methanone;trichloromethyl carbonochloridate
CID 159283815
Bis(ethyl 1-benzyl-4-chloro-2-oxo-1,8-naphthyridine-3-carboxylate);ethyl 1-benzyl-4-hydroxy-2-oxo-1,8-naphthyridine-3-carboxylate;bis(ethyl 1-benzyl-2-oxo-4-piperazin-1-yl-1,8-naphthyridine-3-carboxylate);piperazine;thiophene-2-carbonyl chloride
CID 160727003

Frequently Asked Questions

What is the IUPAC name of bis(ethyl 4-chloro-2-oxo-1H-1,8-naphthyridine-3-carboxylate);ethyl 4-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-1,8-naphthyridine-3-carboxylate;ethyl 2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1H-1,8-naphthyridine-3-carboxylate;piperazin-1-yl(thiophen-2-yl)methanone?
The IUPAC name of bis(ethyl 4-chloro-2-oxo-1H-1,8-naphthyridine-3-carboxylate);ethyl 4-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-1,8-naphthyridine-3-carboxylate;ethyl 2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1H-1,8-naphthyridine-3-carboxylate;piperazin-1-yl(thiophen-2-yl)methanone (CID 159806533) is bis(ethyl 4-chloro-2-oxo-1H-1,8-naphthyridine-3-carboxylate);ethyl 4-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-1,8-naphthyridine-3-carboxylate;ethyl 2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1H-1,8-naphthyridine-3-carboxylate;piperazin-1-yl(thiophen-2-yl)methanone.
What is the SMILES notation for bis(ethyl 4-chloro-2-oxo-1H-1,8-naphthyridine-3-carboxylate);ethyl 4-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-1,8-naphthyridine-3-carboxylate;ethyl 2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1H-1,8-naphthyridine-3-carboxylate;piperazin-1-yl(thiophen-2-yl)methanone?
The canonical SMILES for bis(ethyl 4-chloro-2-oxo-1H-1,8-naphthyridine-3-carboxylate);ethyl 4-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-1,8-naphthyridine-3-carboxylate;ethyl 2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1H-1,8-naphthyridine-3-carboxylate;piperazin-1-yl(thiophen-2-yl)methanone is CCOC(=O)c1c(Cl)c2cccnc2[nH]c1=O.CCOC(=O)c1c(Cl)c2cccnc2[nH]c1=O.CCOC(=O)c1c(N2CCN(C(=O)c3cccs3)CC2)c2cccnc2[nH]c1=O.CCOC(=O)c1c(O)c2cccnc2n(Cc2ccc(OC)cc2)c1=O.O=C(c1cccs1)N1CCNCC1.
What is the InChIKey of bis(ethyl 4-chloro-2-oxo-1H-1,8-naphthyridine-3-carboxylate);ethyl 4-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-1,8-naphthyridine-3-carboxylate;ethyl 2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1H-1,8-naphthyridine-3-carboxylate;piperazin-1-yl(thiophen-2-yl)methanone?
The InChIKey is NKLVDHAUYQUEMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4S.C19H18N2O5.2C11H9ClN2O3.C9H12N2OS/c1-2-28-20(27)15-16(13-5-3-7-21-17(13)22-18(15)25)23-8-10-24(11-9-23)19(26)14-6-4-12-29-14;1-3-26-19(24)15-16(22)14-5-4-10-20-17(14)21(18(15)23)11-12-6-8-13(25-2)9-7-12;2*1-2-17-11(16)7-8(12)6-4-3-5-13-9(6)14-10(7)15;12-9(8-2-1-7-13-8)11-5-3-10-4-6-11/h3-7,12H,2,8-11H2,1H3,(H,21,22,25);4-10,22H,3,11H2,1-2H3;2*3-5H,2H2,1H3,(H,13,14,15);1-2,7,10H,3-6H2.
What are the key properties of bis(ethyl 4-chloro-2-oxo-1H-1,8-naphthyridine-3-carboxylate);ethyl 4-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-1,8-naphthyridine-3-carboxylate;ethyl 2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1H-1,8-naphthyridine-3-carboxylate;piperazin-1-yl(thiophen-2-yl)methanone?
bis(ethyl 4-chloro-2-oxo-1H-1,8-naphthyridine-3-carboxylate);ethyl 4-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-1,8-naphthyridine-3-carboxylate;ethyl 2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1H-1,8-naphthyridine-3-carboxylate;piperazin-1-yl(thiophen-2-yl)methanone has a molecular weight of 1468.42 g/mol, XLogP of 8.76, 14 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for bis(ethyl 4-chloro-2-oxo-1H-1,8-naphthyridine-3-carboxylate);ethyl 4-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-1,8-naphthyridine-3-carboxylate;ethyl 2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1H-1,8-naphthyridine-3-carboxylate;piperazin-1-yl(thiophen-2-yl)methanone is sourced from PubChem (CID 159806533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).