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

C26H23ClN4O4S — CID 143010946

IUPACchloromethyl 1-benzyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,8-naphthyridine-3-carboxylate
SMILESO=C(OCCl)c1c(N2CCN(C(=O)c3cccs3)CC2)c2cccnc2n(Cc2ccccc2)c1=O
InChIInChI=1S/C26H23ClN4O4S/c27-17-35-26(34)21-22(29-11-13-30(14-12-29)24(32)20-9-5-15-36-20)19-8-4-10-28-23(19)31(25(21)33)16-18-6-2-1-3-7-18/h1-10,15H,11-14,16-17H2
InChIKeyGRDFIMQIXHZGFP-UHFFFAOYSA-N
MW523.01 g/mol
LogP3.82
Rot. Bonds6

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

chloromethyl 1-benzyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,8-naphthyridine-3-carboxylate (PubChem CID 143010946) has the molecular formula C26H23ClN4O4S and a molecular weight of 523.01 g/mol. Its IUPAC name is chloromethyl 1-benzyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,8-naphthyridine-3-carboxylate.

Molecular Properties

Compound Namechloromethyl 1-benzyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,8-naphthyridine-3-carboxylate
PubChem CID143010946
Molecular FormulaC26H23ClN4O4S
Molecular Weight523.01 g/mol
Exact Mass522.11
IUPAC Namechloromethyl 1-benzyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,8-naphthyridine-3-carboxylate
SMILESO=C(OCCl)c1c(N2CCN(C(=O)c3cccs3)CC2)c2cccnc2n(Cc2ccccc2)c1=O
InChIInChI=1S/C26H23ClN4O4S/c27-17-35-26(34)21-22(29-11-13-30(14-12-29)24(32)20-9-5-15-36-20)19-8-4-10-28-23(19)31(25(21)33)16-18-6-2-1-3-7-18/h1-10,15H,11-14,16-17H2
InChIKeyGRDFIMQIXHZGFP-UHFFFAOYSA-N
XLogP3.82
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.01
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of chloromethyl 1-benzyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,8-naphthyridine-3-carboxylate?
The IUPAC name of chloromethyl 1-benzyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,8-naphthyridine-3-carboxylate (CID 143010946) is chloromethyl 1-benzyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,8-naphthyridine-3-carboxylate.
What is the SMILES notation for chloromethyl 1-benzyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,8-naphthyridine-3-carboxylate?
The canonical SMILES for chloromethyl 1-benzyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,8-naphthyridine-3-carboxylate is O=C(OCCl)c1c(N2CCN(C(=O)c3cccs3)CC2)c2cccnc2n(Cc2ccccc2)c1=O.
What is the InChIKey of chloromethyl 1-benzyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,8-naphthyridine-3-carboxylate?
The InChIKey is GRDFIMQIXHZGFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN4O4S/c27-17-35-26(34)21-22(29-11-13-30(14-12-29)24(32)20-9-5-15-36-20)19-8-4-10-28-23(19)31(25(21)33)16-18-6-2-1-3-7-18/h1-10,15H,11-14,16-17H2.
What are the key properties of chloromethyl 1-benzyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,8-naphthyridine-3-carboxylate?
chloromethyl 1-benzyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,8-naphthyridine-3-carboxylate has a molecular weight of 523.01 g/mol, XLogP of 3.82, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethyl 1-benzyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,8-naphthyridine-3-carboxylate is sourced from PubChem (CID 143010946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).