7-cyclobutyl-3-(methylcarbamoyl)-2-oxo-1H-quinoline-8-carboxylic acid;2,3-dihydrothiophene

C20H22N2O4S — CID 176988750

IUPAC7-cyclobutyl-3-(methylcarbamoyl)-2-oxo-1H-quinoline-8-carboxylic acid;2,3-dihydrothiophene
SMILESC1=CSCC1.CNC(=O)c1cc2ccc(C3CCC3)c(C(=O)O)c2[nH]c1=O
InChIInChI=1S/C16H16N2O4.C4H6S/c1-17-14(19)11-7-9-5-6-10(8-3-2-4-8)12(16(21)22)13(9)18-15(11)20;1-2-4-5-3-1/h5-8H,2-4H2,1H3,(H,17,19)(H,18,20)(H,21,22);1,3H,2,4H2
InChIKeyRMTGEVBABSPQFQ-UHFFFAOYSA-N
MW386.47 g/mol
LogP3.49
Rot. Bonds3

About 7-cyclobutyl-3-(methylcarbamoyl)-2-oxo-1H-quinoline-8-carboxylic acid;2,3-dihydrothiophene

7-cyclobutyl-3-(methylcarbamoyl)-2-oxo-1H-quinoline-8-carboxylic acid;2,3-dihydrothiophene (PubChem CID 176988750) has the molecular formula C20H22N2O4S and a molecular weight of 386.47 g/mol. Its IUPAC name is 7-cyclobutyl-3-(methylcarbamoyl)-2-oxo-1H-quinoline-8-carboxylic acid;2,3-dihydrothiophene.

Molecular Properties

Compound Name7-cyclobutyl-3-(methylcarbamoyl)-2-oxo-1H-quinoline-8-carboxylic acid;2,3-dihydrothiophene
PubChem CID176988750
Molecular FormulaC20H22N2O4S
Molecular Weight386.47 g/mol
Exact Mass386.13
IUPAC Name7-cyclobutyl-3-(methylcarbamoyl)-2-oxo-1H-quinoline-8-carboxylic acid;2,3-dihydrothiophene
SMILESC1=CSCC1.CNC(=O)c1cc2ccc(C3CCC3)c(C(=O)O)c2[nH]c1=O
InChIInChI=1S/C16H16N2O4.C4H6S/c1-17-14(19)11-7-9-5-6-10(8-3-2-4-8)12(16(21)22)13(9)18-15(11)20;1-2-4-5-3-1/h5-8H,2-4H2,1H3,(H,17,19)(H,18,20)(H,21,22);1,3H,2,4H2
InChIKeyRMTGEVBABSPQFQ-UHFFFAOYSA-N
XLogP3.49
TPSA99.26 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-cyclobutyl-3-(methylcarbamoyl)-2-oxo-1H-quinoline-8-carboxylic acid;2,3-dihydrothiophene?
The IUPAC name of 7-cyclobutyl-3-(methylcarbamoyl)-2-oxo-1H-quinoline-8-carboxylic acid;2,3-dihydrothiophene (CID 176988750) is 7-cyclobutyl-3-(methylcarbamoyl)-2-oxo-1H-quinoline-8-carboxylic acid;2,3-dihydrothiophene.
What is the SMILES notation for 7-cyclobutyl-3-(methylcarbamoyl)-2-oxo-1H-quinoline-8-carboxylic acid;2,3-dihydrothiophene?
The canonical SMILES for 7-cyclobutyl-3-(methylcarbamoyl)-2-oxo-1H-quinoline-8-carboxylic acid;2,3-dihydrothiophene is C1=CSCC1.CNC(=O)c1cc2ccc(C3CCC3)c(C(=O)O)c2[nH]c1=O.
What is the InChIKey of 7-cyclobutyl-3-(methylcarbamoyl)-2-oxo-1H-quinoline-8-carboxylic acid;2,3-dihydrothiophene?
The InChIKey is RMTGEVBABSPQFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4.C4H6S/c1-17-14(19)11-7-9-5-6-10(8-3-2-4-8)12(16(21)22)13(9)18-15(11)20;1-2-4-5-3-1/h5-8H,2-4H2,1H3,(H,17,19)(H,18,20)(H,21,22);1,3H,2,4H2.
What are the key properties of 7-cyclobutyl-3-(methylcarbamoyl)-2-oxo-1H-quinoline-8-carboxylic acid;2,3-dihydrothiophene?
7-cyclobutyl-3-(methylcarbamoyl)-2-oxo-1H-quinoline-8-carboxylic acid;2,3-dihydrothiophene has a molecular weight of 386.47 g/mol, XLogP of 3.49, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyclobutyl-3-(methylcarbamoyl)-2-oxo-1H-quinoline-8-carboxylic acid;2,3-dihydrothiophene is sourced from PubChem (CID 176988750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).