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

C107H107Cl3N16O17S — CID 160727003

IUPACbis(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
SMILESC1CNCCN1.CCOC(=O)c1c(Cl)c2cccnc2n(Cc2ccccc2)c1=O.CCOC(=O)c1c(Cl)c2cccnc2n(Cc2ccccc2)c1=O.CCOC(=O)c1c(N2CCNCC2)c2cccnc2n(Cc2ccccc2)c1=O.CCOC(=O)c1c(N2CCNCC2)c2cccnc2n(Cc2ccccc2)c1=O.CCOC(=O)c1c(O)c2cccnc2n(Cc2ccccc2)c1=O.O=C(Cl)c1cccs1
InChIInChI=1S/2C22H24N4O3.2C18H15ClN2O3.C18H16N2O4.C5H3ClOS.C4H10N2/c2*1-2-29-22(28)18-19(25-13-11-23-12-14-25)17-9-6-10-24-20(17)26(21(18)27)15-16-7-4-3-5-8-16;2*1-2-24-18(23)14-15(19)13-9-6-10-20-16(13)21(17(14)22)11-12-7-4-3-5-8-12;1-2-24-18(23)14-15(21)13-9-6-10-19-16(13)20(17(14)22)11-12-7-4-3-5-8-12;6-5(7)4-2-1-3-8-4;1-2-6-4-3-5-1/h2*3-10,23H,2,11-15H2,1H3;2*3-10H,2,11H2,1H3;3-10,21H,2,11H2,1H3;1-3H;5-6H,1-4H2
InChIKeyRTVNALVXJYANDG-UHFFFAOYSA-N
MW2027.55 g/mol
LogP14.25
Rot. Bonds23

About 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

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 (PubChem CID 160727003) has the molecular formula C107H107Cl3N16O17S and a molecular weight of 2027.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebis(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
PubChem CID160727003
Molecular FormulaC107H107Cl3N16O17S
Molecular Weight2027.55 g/mol
Exact Mass2024.68
IUPAC Namebis(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
SMILESC1CNCCN1.CCOC(=O)c1c(Cl)c2cccnc2n(Cc2ccccc2)c1=O.CCOC(=O)c1c(Cl)c2cccnc2n(Cc2ccccc2)c1=O.CCOC(=O)c1c(N2CCNCC2)c2cccnc2n(Cc2ccccc2)c1=O.CCOC(=O)c1c(N2CCNCC2)c2cccnc2n(Cc2ccccc2)c1=O.CCOC(=O)c1c(O)c2cccnc2n(Cc2ccccc2)c1=O.O=C(Cl)c1cccs1
InChIInChI=1S/2C22H24N4O3.2C18H15ClN2O3.C18H16N2O4.C5H3ClOS.C4H10N2/c2*1-2-29-22(28)18-19(25-13-11-23-12-14-25)17-9-6-10-24-20(17)26(21(18)27)15-16-7-4-3-5-8-16;2*1-2-24-18(23)14-15(19)13-9-6-10-20-16(13)21(17(14)22)11-12-7-4-3-5-8-12;1-2-24-18(23)14-15(21)13-9-6-10-19-16(13)20(17(14)22)11-12-7-4-3-5-8-12;6-5(7)4-2-1-3-8-4;1-2-6-4-3-5-1/h2*3-10,23H,2,11-15H2,1H3;2*3-10H,2,11H2,1H3;3-10,21H,2,11H2,1H3;1-3H;5-6H,1-4H2
InChIKeyRTVNALVXJYANDG-UHFFFAOYSA-N
XLogP14.25
TPSA397.85 Ų
H-Bond Donors5
H-Bond Acceptors34
Rotatable Bonds23
Heavy Atoms144
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002027.55
LogP ≤ 514.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C1CNCCN1.CCOC(=O)c1c(Cl)c2cccnc2n(Cc2ccccc2)c1=O.CCOC(=O)c1c(Cl)c2cccnc2n(Cc2ccccc2)c1=O.CCOC(=O)c1c(N2CCNCC2)c2cccnc2n(Cc2ccccc2)c1=O.CCOC(=O)c1c(N2CCNCC2)c2cccnc2n(Cc2ccccc2)c1=O.CCOC(=O)c1c(O)c2cccnc2n(Cc2ccccc2)c1=O.O=C(Cl)c1cccs1.
What is the InChIKey of 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?
The InChIKey is RTVNALVXJYANDG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H24N4O3.2C18H15ClN2O3.C18H16N2O4.C5H3ClOS.C4H10N2/c2*1-2-29-22(28)18-19(25-13-11-23-12-14-25)17-9-6-10-24-20(17)26(21(18)27)15-16-7-4-3-5-8-16;2*1-2-24-18(23)14-15(19)13-9-6-10-20-16(13)21(17(14)22)11-12-7-4-3-5-8-12;1-2-24-18(23)14-15(21)13-9-6-10-19-16(13)20(17(14)22)11-12-7-4-3-5-8-12;6-5(7)4-2-1-3-8-4;1-2-6-4-3-5-1/h2*3-10,23H,2,11-15H2,1H3;2*3-10H,2,11H2,1H3;3-10,21H,2,11H2,1H3;1-3H;5-6H,1-4H2.
What are the key properties of 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?
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 has a molecular weight of 2027.55 g/mol, XLogP of 14.25, 23 rotatable bonds, 5 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160727003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).