7-cyclobutyl-8-N-cyclopropyl-3-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-oxo-1H-quinoline-3,8-dicarboxamide

C22H23N3O5S — CID 176988938

IUPAC7-cyclobutyl-8-N-cyclopropyl-3-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-oxo-1H-quinoline-3,8-dicarboxamide
SMILESO=C(N[C@@H]1C=CS(=O)(=O)C1)c1cc2ccc(C3CCC3)c(C(=O)NC3CC3)c2[nH]c1=O
InChIInChI=1S/C22H23N3O5S/c26-20(24-15-8-9-31(29,30)11-15)17-10-13-4-7-16(12-2-1-3-12)18(19(13)25-21(17)27)22(28)23-14-5-6-14/h4,7-10,12,14-15H,1-3,5-6,11H2,(H,23,28)(H,24,26)(H,25,27)/t15-/m1/s1
InChIKeyKANXJVGSJCFTQS-OAHLLOKOSA-N
MW441.51 g/mol
LogP1.73
Rot. Bonds5

About 7-cyclobutyl-8-N-cyclopropyl-3-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-oxo-1H-quinoline-3,8-dicarboxamide

7-cyclobutyl-8-N-cyclopropyl-3-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-oxo-1H-quinoline-3,8-dicarboxamide (PubChem CID 176988938) has the molecular formula C22H23N3O5S and a molecular weight of 441.51 g/mol. Its IUPAC name is 7-cyclobutyl-8-N-cyclopropyl-3-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-oxo-1H-quinoline-3,8-dicarboxamide.

Molecular Properties

Compound Name7-cyclobutyl-8-N-cyclopropyl-3-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-oxo-1H-quinoline-3,8-dicarboxamide
PubChem CID176988938
Molecular FormulaC22H23N3O5S
Molecular Weight441.51 g/mol
Exact Mass441.14
IUPAC Name7-cyclobutyl-8-N-cyclopropyl-3-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-oxo-1H-quinoline-3,8-dicarboxamide
SMILESO=C(N[C@@H]1C=CS(=O)(=O)C1)c1cc2ccc(C3CCC3)c(C(=O)NC3CC3)c2[nH]c1=O
InChIInChI=1S/C22H23N3O5S/c26-20(24-15-8-9-31(29,30)11-15)17-10-13-4-7-16(12-2-1-3-12)18(19(13)25-21(17)27)22(28)23-14-5-6-14/h4,7-10,12,14-15H,1-3,5-6,11H2,(H,23,28)(H,24,26)(H,25,27)/t15-/m1/s1
InChIKeyKANXJVGSJCFTQS-OAHLLOKOSA-N
XLogP1.73
TPSA125.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 7-cyclobutyl-8-N-cyclopropyl-3-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-oxo-1H-quinoline-3,8-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-cyclobutyl-8-N-cyclopropyl-3-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-oxo-1H-quinoline-3,8-dicarboxamide?
The IUPAC name of 7-cyclobutyl-8-N-cyclopropyl-3-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-oxo-1H-quinoline-3,8-dicarboxamide (CID 176988938) is 7-cyclobutyl-8-N-cyclopropyl-3-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-oxo-1H-quinoline-3,8-dicarboxamide.
What is the SMILES notation for 7-cyclobutyl-8-N-cyclopropyl-3-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-oxo-1H-quinoline-3,8-dicarboxamide?
The canonical SMILES for 7-cyclobutyl-8-N-cyclopropyl-3-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-oxo-1H-quinoline-3,8-dicarboxamide is O=C(N[C@@H]1C=CS(=O)(=O)C1)c1cc2ccc(C3CCC3)c(C(=O)NC3CC3)c2[nH]c1=O.
What is the InChIKey of 7-cyclobutyl-8-N-cyclopropyl-3-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-oxo-1H-quinoline-3,8-dicarboxamide?
The InChIKey is KANXJVGSJCFTQS-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H23N3O5S/c26-20(24-15-8-9-31(29,30)11-15)17-10-13-4-7-16(12-2-1-3-12)18(19(13)25-21(17)27)22(28)23-14-5-6-14/h4,7-10,12,14-15H,1-3,5-6,11H2,(H,23,28)(H,24,26)(H,25,27)/t15-/m1/s1.
What are the key properties of 7-cyclobutyl-8-N-cyclopropyl-3-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-oxo-1H-quinoline-3,8-dicarboxamide?
7-cyclobutyl-8-N-cyclopropyl-3-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-oxo-1H-quinoline-3,8-dicarboxamide has a molecular weight of 441.51 g/mol, XLogP of 1.73, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyclobutyl-8-N-cyclopropyl-3-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-oxo-1H-quinoline-3,8-dicarboxamide is sourced from PubChem (CID 176988938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).