ethyl 1-benzyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,7-naphthyridine-3-carboxylate

C27H26N4O4S — CID 59699557

IUPACethyl 1-benzyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,7-naphthyridine-3-carboxylate
SMILESCCOC(=O)c1c(N2CCN(C(=O)c3cccs3)CC2)c2ccncc2n(Cc2ccccc2)c1=O
InChIInChI=1S/C27H26N4O4S/c1-2-35-27(34)23-24(29-12-14-30(15-13-29)25(32)22-9-6-16-36-22)20-10-11-28-17-21(20)31(26(23)33)18-19-7-4-3-5-8-19/h3-11,16-17H,2,12-15,18H2,1H3
InChIKeyZDYHKNRTTNZFNS-UHFFFAOYSA-N
MW502.60 g/mol
LogP3.65
Rot. Bonds6

About ethyl 1-benzyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,7-naphthyridine-3-carboxylate

ethyl 1-benzyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,7-naphthyridine-3-carboxylate (PubChem CID 59699557) has the molecular formula C27H26N4O4S and a molecular weight of 502.60 g/mol. Its IUPAC name is ethyl 1-benzyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,7-naphthyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,7-naphthyridine-3-carboxylate
PubChem CID59699557
Molecular FormulaC27H26N4O4S
Molecular Weight502.60 g/mol
Exact Mass502.17
IUPAC Nameethyl 1-benzyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,7-naphthyridine-3-carboxylate
SMILESCCOC(=O)c1c(N2CCN(C(=O)c3cccs3)CC2)c2ccncc2n(Cc2ccccc2)c1=O
InChIInChI=1S/C27H26N4O4S/c1-2-35-27(34)23-24(29-12-14-30(15-13-29)25(32)22-9-6-16-36-22)20-10-11-28-17-21(20)31(26(23)33)18-19-7-4-3-5-8-19/h3-11,16-17H,2,12-15,18H2,1H3
InChIKeyZDYHKNRTTNZFNS-UHFFFAOYSA-N
XLogP3.65
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.60
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,7-naphthyridine-3-carboxylate?
The IUPAC name of ethyl 1-benzyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,7-naphthyridine-3-carboxylate (CID 59699557) is ethyl 1-benzyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,7-naphthyridine-3-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,7-naphthyridine-3-carboxylate?
The canonical SMILES for ethyl 1-benzyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,7-naphthyridine-3-carboxylate is CCOC(=O)c1c(N2CCN(C(=O)c3cccs3)CC2)c2ccncc2n(Cc2ccccc2)c1=O.
What is the InChIKey of ethyl 1-benzyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,7-naphthyridine-3-carboxylate?
The InChIKey is ZDYHKNRTTNZFNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O4S/c1-2-35-27(34)23-24(29-12-14-30(15-13-29)25(32)22-9-6-16-36-22)20-10-11-28-17-21(20)31(26(23)33)18-19-7-4-3-5-8-19/h3-11,16-17H,2,12-15,18H2,1H3.
What are the key properties of ethyl 1-benzyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,7-naphthyridine-3-carboxylate?
ethyl 1-benzyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,7-naphthyridine-3-carboxylate has a molecular weight of 502.60 g/mol, XLogP of 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,7-naphthyridine-3-carboxylate is sourced from PubChem (CID 59699557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).