[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate

C25H24N4O5S — CID 2103010

IUPAC[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate
SMILESCC(C)Cn1c(N)c(C(=O)COC(=O)c2cc(-c3cccs3)nc3ccccc23)c(=O)n(C)c1=O
InChIInChI=1S/C25H24N4O5S/c1-14(2)12-29-22(26)21(23(31)28(3)25(29)33)19(30)13-34-24(32)16-11-18(20-9-6-10-35-20)27-17-8-5-4-7-15(16)17/h4-11,14H,12-13,26H2,1-3H3
InChIKeyYBSPQYAKNDZXFZ-UHFFFAOYSA-N
MW492.56 g/mol
LogP3.10
Rot. Bonds7

About [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate

[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate (PubChem CID 2103010) has the molecular formula C25H24N4O5S and a molecular weight of 492.56 g/mol. Its IUPAC name is [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate.

Molecular Properties

Compound Name[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate
PubChem CID2103010
Molecular FormulaC25H24N4O5S
Molecular Weight492.56 g/mol
Exact Mass492.15
IUPAC Name[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate
SMILESCC(C)Cn1c(N)c(C(=O)COC(=O)c2cc(-c3cccs3)nc3ccccc23)c(=O)n(C)c1=O
InChIInChI=1S/C25H24N4O5S/c1-14(2)12-29-22(26)21(23(31)28(3)25(29)33)19(30)13-34-24(32)16-11-18(20-9-6-10-35-20)27-17-8-5-4-7-15(16)17/h4-11,14H,12-13,26H2,1-3H3
InChIKeyYBSPQYAKNDZXFZ-UHFFFAOYSA-N
XLogP3.10
TPSA126.28 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.56
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate with MolForge

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Related Compounds

2-Oxo-2-(2-thienyl)ethyl 2-methyl-4-quinolinecarboxylate
CID 795666
[2-[Benzyl(methyl)amino]-2-oxoethyl] 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylate
CID 2091344
[2-[4-Amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-phenylquinoline-4-carboxylate
CID 2098087
[2-Oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-methylquinoline-4-carboxylate
CID 2122837
[2-[(1,1-Dioxothiolan-3-yl)amino]-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate
CID 5146020
[2-(2-methylpropylamino)-2-oxoethyl] (3E)-3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 5825928
[2-(butylamino)-2-oxoethyl] (3E)-3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 5978544
3-[1-Thiophen-2-YL-meth-(E)-ylidene]-2,3-dihydro-1H-cyclopenta[B]quinoline-9-carboxylic acid 1-methyl-2-(3-methyl-ureido)-2-oxo-ethyl ester
CID 6223700
[2-(4-Amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] quinoline-4-carboxylate
CID 9547710
[2-(4-Amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-cyclopropylquinoline-4-carboxylate
CID 9547721
2-Cyclopropylcinchoninic acid [2-(6-amino-1-isobutyl-2,4-diketo-3-methyl-pyrimidin-5-yl)-2-keto-ethyl] ester
CID 9547722
2-Cyclopropylcinchoninic acid [2-(6-amino-1-benzyl-2,4-diketo-3-methyl-pyrimidin-5-yl)-2-keto-ethyl] ester
CID 9547732

Frequently Asked Questions

What is the IUPAC name of [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate?
The IUPAC name of [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate (CID 2103010) is [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate.
What is the SMILES notation for [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate?
The canonical SMILES for [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate is CC(C)Cn1c(N)c(C(=O)COC(=O)c2cc(-c3cccs3)nc3ccccc23)c(=O)n(C)c1=O.
What is the InChIKey of [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate?
The InChIKey is YBSPQYAKNDZXFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O5S/c1-14(2)12-29-22(26)21(23(31)28(3)25(29)33)19(30)13-34-24(32)16-11-18(20-9-6-10-35-20)27-17-8-5-4-7-15(16)17/h4-11,14H,12-13,26H2,1-3H3.
What are the key properties of [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate?
[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate has a molecular weight of 492.56 g/mol, XLogP of 3.10, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate is sourced from PubChem (CID 2103010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).