ethyl 1-benzyl-6-chloro-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,8-naphthyridine-3-carboxylate

C27H25ClN4O4S — CID 59699564

IUPACethyl 1-benzyl-6-chloro-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,8-naphthyridine-3-carboxylate
SMILESCCOC(=O)c1c(N2CCN(C(=O)c3cccs3)CC2)c2cc(Cl)cnc2n(Cc2ccccc2)c1=O
InChIInChI=1S/C27H25ClN4O4S/c1-2-36-27(35)22-23(30-10-12-31(13-11-30)25(33)21-9-6-14-37-21)20-15-19(28)16-29-24(20)32(26(22)34)17-18-7-4-3-5-8-18/h3-9,14-16H,2,10-13,17H2,1H3
InChIKeyFIYCREHTYMKWQK-UHFFFAOYSA-N
MW537.04 g/mol
LogP4.30
Rot. Bonds6

About ethyl 1-benzyl-6-chloro-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,8-naphthyridine-3-carboxylate

ethyl 1-benzyl-6-chloro-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,8-naphthyridine-3-carboxylate (PubChem CID 59699564) has the molecular formula C27H25ClN4O4S and a molecular weight of 537.04 g/mol. Its IUPAC name is ethyl 1-benzyl-6-chloro-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,8-naphthyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-6-chloro-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,8-naphthyridine-3-carboxylate
PubChem CID59699564
Molecular FormulaC27H25ClN4O4S
Molecular Weight537.04 g/mol
Exact Mass536.13
IUPAC Nameethyl 1-benzyl-6-chloro-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,8-naphthyridine-3-carboxylate
SMILESCCOC(=O)c1c(N2CCN(C(=O)c3cccs3)CC2)c2cc(Cl)cnc2n(Cc2ccccc2)c1=O
InChIInChI=1S/C27H25ClN4O4S/c1-2-36-27(35)22-23(30-10-12-31(13-11-30)25(33)21-9-6-14-37-21)20-15-19(28)16-29-24(20)32(26(22)34)17-18-7-4-3-5-8-18/h3-9,14-16H,2,10-13,17H2,1H3
InChIKeyFIYCREHTYMKWQK-UHFFFAOYSA-N
XLogP4.30
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.04
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-6-chloro-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,8-naphthyridine-3-carboxylate?
The IUPAC name of ethyl 1-benzyl-6-chloro-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,8-naphthyridine-3-carboxylate (CID 59699564) is ethyl 1-benzyl-6-chloro-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,8-naphthyridine-3-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-6-chloro-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,8-naphthyridine-3-carboxylate?
The canonical SMILES for ethyl 1-benzyl-6-chloro-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,8-naphthyridine-3-carboxylate is CCOC(=O)c1c(N2CCN(C(=O)c3cccs3)CC2)c2cc(Cl)cnc2n(Cc2ccccc2)c1=O.
What is the InChIKey of ethyl 1-benzyl-6-chloro-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,8-naphthyridine-3-carboxylate?
The InChIKey is FIYCREHTYMKWQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN4O4S/c1-2-36-27(35)22-23(30-10-12-31(13-11-30)25(33)21-9-6-14-37-21)20-15-19(28)16-29-24(20)32(26(22)34)17-18-7-4-3-5-8-18/h3-9,14-16H,2,10-13,17H2,1H3.
What are the key properties of ethyl 1-benzyl-6-chloro-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,8-naphthyridine-3-carboxylate?
ethyl 1-benzyl-6-chloro-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,8-naphthyridine-3-carboxylate has a molecular weight of 537.04 g/mol, XLogP of 4.30, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-6-chloro-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,8-naphthyridine-3-carboxylate is sourced from PubChem (CID 59699564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).