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

C76H78Cl2N12O11S2 — CID 159162704

IUPACethyl 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
SMILESC1CNCCN1.CCOC(=O)c1c(Cl)c2cccnc2n(Cc2ccccc2)c1=O.CCOC(=O)c1c(N2CCN(C(=O)c3cccs3)CC2)c2cccnc2n(Cc2ccccc2)c1=O.CCOC(=O)c1c(N2CCNCC2)c2cccnc2n(Cc2ccccc2)c1=O.O=C(Cl)c1cccs1
InChIInChI=1S/C27H26N4O4S.C22H24N4O3.C18H15ClN2O3.C5H3ClOS.C4H10N2/c1-2-35-27(34)22-23(29-13-15-30(16-14-29)25(32)21-11-7-17-36-21)20-10-6-12-28-24(20)31(26(22)33)18-19-8-4-3-5-9-19;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;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;6-5(7)4-2-1-3-8-4;1-2-6-4-3-5-1/h3-12,17H,2,13-16,18H2,1H3;3-10,23H,2,11-15H2,1H3;3-10H,2,11H2,1H3;1-3H;5-6H,1-4H2
InChIKeyKKRTUPAETQAPFG-UHFFFAOYSA-N
MW1470.57 g/mol
LogP10.26
Rot. Bonds16

About 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

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 (PubChem CID 159162704) has the molecular formula C76H78Cl2N12O11S2 and a molecular weight of 1470.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID159162704
Molecular FormulaC76H78Cl2N12O11S2
Molecular Weight1470.57 g/mol
Exact Mass1468.47
IUPAC Nameethyl 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
SMILESC1CNCCN1.CCOC(=O)c1c(Cl)c2cccnc2n(Cc2ccccc2)c1=O.CCOC(=O)c1c(N2CCN(C(=O)c3cccs3)CC2)c2cccnc2n(Cc2ccccc2)c1=O.CCOC(=O)c1c(N2CCNCC2)c2cccnc2n(Cc2ccccc2)c1=O.O=C(Cl)c1cccs1
InChIInChI=1S/C27H26N4O4S.C22H24N4O3.C18H15ClN2O3.C5H3ClOS.C4H10N2/c1-2-35-27(34)22-23(29-13-15-30(16-14-29)25(32)21-11-7-17-36-21)20-10-6-12-28-24(20)31(26(22)33)18-19-8-4-3-5-9-19;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;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;6-5(7)4-2-1-3-8-4;1-2-6-4-3-5-1/h3-12,17H,2,13-16,18H2,1H3;3-10,23H,2,11-15H2,1H3;3-10H,2,11H2,1H3;1-3H;5-6H,1-4H2
InChIKeyKKRTUPAETQAPFG-UHFFFAOYSA-N
XLogP10.26
TPSA263.52 Ų
H-Bond Donors3
H-Bond Acceptors24
Rotatable Bonds16
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001470.57
LogP ≤ 510.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C1CNCCN1.CCOC(=O)c1c(Cl)c2cccnc2n(Cc2ccccc2)c1=O.CCOC(=O)c1c(N2CCN(C(=O)c3cccs3)CC2)c2cccnc2n(Cc2ccccc2)c1=O.CCOC(=O)c1c(N2CCNCC2)c2cccnc2n(Cc2ccccc2)c1=O.O=C(Cl)c1cccs1.
What is the InChIKey of 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?
The InChIKey is KKRTUPAETQAPFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O4S.C22H24N4O3.C18H15ClN2O3.C5H3ClOS.C4H10N2/c1-2-35-27(34)22-23(29-13-15-30(16-14-29)25(32)21-11-7-17-36-21)20-10-6-12-28-24(20)31(26(22)33)18-19-8-4-3-5-9-19;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;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;6-5(7)4-2-1-3-8-4;1-2-6-4-3-5-1/h3-12,17H,2,13-16,18H2,1H3;3-10,23H,2,11-15H2,1H3;3-10H,2,11H2,1H3;1-3H;5-6H,1-4H2.
What are the key properties of 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?
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 has a molecular weight of 1470.57 g/mol, XLogP of 10.26, 16 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159162704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).