ethyl 1-[(2Z,4Z)-3-fluoro-2-methylhepta-2,4,6-trienyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,8-naphthyridine-3-carboxylate

C28H29FN4O4S — CID 143011157

IUPACethyl 1-[(2Z,4Z)-3-fluoro-2-methylhepta-2,4,6-trienyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,8-naphthyridine-3-carboxylate
SMILESC=C/C=C\C(F)=C(/C)Cn1c(=O)c(C(=O)OCC)c(N2CCN(C(=O)c3cccs3)CC2)c2cccnc21
InChIInChI=1S/C28H29FN4O4S/c1-4-6-10-21(29)19(3)18-33-25-20(9-7-12-30-25)24(23(27(33)35)28(36)37-5-2)31-13-15-32(16-14-31)26(34)22-11-8-17-38-22/h4,6-12,17H,1,5,13-16,18H2,2-3H3/b10-6-,21-19-
InChIKeyRGTHYNUTYFIGLY-GXHLYRNISA-N
MW536.63 g/mol
LogP4.58
Rot. Bonds8

About ethyl 1-[(2Z,4Z)-3-fluoro-2-methylhepta-2,4,6-trienyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,8-naphthyridine-3-carboxylate

ethyl 1-[(2Z,4Z)-3-fluoro-2-methylhepta-2,4,6-trienyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,8-naphthyridine-3-carboxylate (PubChem CID 143011157) has the molecular formula C28H29FN4O4S and a molecular weight of 536.63 g/mol. Its IUPAC name is ethyl 1-[(2Z,4Z)-3-fluoro-2-methylhepta-2,4,6-trienyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,8-naphthyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(2Z,4Z)-3-fluoro-2-methylhepta-2,4,6-trienyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,8-naphthyridine-3-carboxylate
PubChem CID143011157
Molecular FormulaC28H29FN4O4S
Molecular Weight536.63 g/mol
Exact Mass536.19
IUPAC Nameethyl 1-[(2Z,4Z)-3-fluoro-2-methylhepta-2,4,6-trienyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,8-naphthyridine-3-carboxylate
SMILESC=C/C=C\C(F)=C(/C)Cn1c(=O)c(C(=O)OCC)c(N2CCN(C(=O)c3cccs3)CC2)c2cccnc21
InChIInChI=1S/C28H29FN4O4S/c1-4-6-10-21(29)19(3)18-33-25-20(9-7-12-30-25)24(23(27(33)35)28(36)37-5-2)31-13-15-32(16-14-31)26(34)22-11-8-17-38-22/h4,6-12,17H,1,5,13-16,18H2,2-3H3/b10-6-,21-19-
InChIKeyRGTHYNUTYFIGLY-GXHLYRNISA-N
XLogP4.58
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.63
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 1-[(2Z,4Z)-3-fluoro-2-methylhepta-2,4,6-trienyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,8-naphthyridine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(2Z,4Z)-3-fluoro-2-methylhepta-2,4,6-trienyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,8-naphthyridine-3-carboxylate?
The IUPAC name of ethyl 1-[(2Z,4Z)-3-fluoro-2-methylhepta-2,4,6-trienyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,8-naphthyridine-3-carboxylate (CID 143011157) is ethyl 1-[(2Z,4Z)-3-fluoro-2-methylhepta-2,4,6-trienyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,8-naphthyridine-3-carboxylate.
What is the SMILES notation for ethyl 1-[(2Z,4Z)-3-fluoro-2-methylhepta-2,4,6-trienyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,8-naphthyridine-3-carboxylate?
The canonical SMILES for ethyl 1-[(2Z,4Z)-3-fluoro-2-methylhepta-2,4,6-trienyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,8-naphthyridine-3-carboxylate is C=C/C=C\C(F)=C(/C)Cn1c(=O)c(C(=O)OCC)c(N2CCN(C(=O)c3cccs3)CC2)c2cccnc21.
What is the InChIKey of ethyl 1-[(2Z,4Z)-3-fluoro-2-methylhepta-2,4,6-trienyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,8-naphthyridine-3-carboxylate?
The InChIKey is RGTHYNUTYFIGLY-GXHLYRNISA-N. The full InChI is InChI=1S/C28H29FN4O4S/c1-4-6-10-21(29)19(3)18-33-25-20(9-7-12-30-25)24(23(27(33)35)28(36)37-5-2)31-13-15-32(16-14-31)26(34)22-11-8-17-38-22/h4,6-12,17H,1,5,13-16,18H2,2-3H3/b10-6-,21-19-.
What are the key properties of ethyl 1-[(2Z,4Z)-3-fluoro-2-methylhepta-2,4,6-trienyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,8-naphthyridine-3-carboxylate?
ethyl 1-[(2Z,4Z)-3-fluoro-2-methylhepta-2,4,6-trienyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,8-naphthyridine-3-carboxylate has a molecular weight of 536.63 g/mol, XLogP of 4.58, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(2Z,4Z)-3-fluoro-2-methylhepta-2,4,6-trienyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,8-naphthyridine-3-carboxylate is sourced from PubChem (CID 143011157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).