2-[[2-(6,7-dimethyl-3-oxo-2,4-dihydro-1H-quinolin-2-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylic acid

C20H22N2O4S — CID 175174905

IUPAC2-[[2-(6,7-dimethyl-3-oxo-2,4-dihydro-1H-quinolin-2-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylic acid
SMILESCc1cc2c(cc1C)NC(CC(=O)Nc1sc(C)c(C)c1C(=O)O)C(=O)C2
InChIInChI=1S/C20H22N2O4S/c1-9-5-13-7-16(23)15(21-14(13)6-10(9)2)8-17(24)22-19-18(20(25)26)11(3)12(4)27-19/h5-6,15,21H,7-8H2,1-4H3,(H,22,24)(H,25,26)
InChIKeyVMTZKVUSBOULFD-UHFFFAOYSA-N
MW386.47 g/mol
LogP3.61
Rot. Bonds4

About 2-[[2-(6,7-dimethyl-3-oxo-2,4-dihydro-1H-quinolin-2-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylic acid

2-[[2-(6,7-dimethyl-3-oxo-2,4-dihydro-1H-quinolin-2-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylic acid (PubChem CID 175174905) has the molecular formula C20H22N2O4S and a molecular weight of 386.47 g/mol. Its IUPAC name is 2-[[2-(6,7-dimethyl-3-oxo-2,4-dihydro-1H-quinolin-2-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[[2-(6,7-dimethyl-3-oxo-2,4-dihydro-1H-quinolin-2-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylic acid
PubChem CID175174905
Molecular FormulaC20H22N2O4S
Molecular Weight386.47 g/mol
Exact Mass386.13
IUPAC Name2-[[2-(6,7-dimethyl-3-oxo-2,4-dihydro-1H-quinolin-2-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylic acid
SMILESCc1cc2c(cc1C)NC(CC(=O)Nc1sc(C)c(C)c1C(=O)O)C(=O)C2
InChIInChI=1S/C20H22N2O4S/c1-9-5-13-7-16(23)15(21-14(13)6-10(9)2)8-17(24)22-19-18(20(25)26)11(3)12(4)27-19/h5-6,15,21H,7-8H2,1-4H3,(H,22,24)(H,25,26)
InChIKeyVMTZKVUSBOULFD-UHFFFAOYSA-N
XLogP3.61
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(6,7-dimethyl-3-oxo-2,4-dihydro-1H-quinolin-2-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylic acid?
The IUPAC name of 2-[[2-(6,7-dimethyl-3-oxo-2,4-dihydro-1H-quinolin-2-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylic acid (CID 175174905) is 2-[[2-(6,7-dimethyl-3-oxo-2,4-dihydro-1H-quinolin-2-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylic acid.
What is the SMILES notation for 2-[[2-(6,7-dimethyl-3-oxo-2,4-dihydro-1H-quinolin-2-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylic acid?
The canonical SMILES for 2-[[2-(6,7-dimethyl-3-oxo-2,4-dihydro-1H-quinolin-2-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylic acid is Cc1cc2c(cc1C)NC(CC(=O)Nc1sc(C)c(C)c1C(=O)O)C(=O)C2.
What is the InChIKey of 2-[[2-(6,7-dimethyl-3-oxo-2,4-dihydro-1H-quinolin-2-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylic acid?
The InChIKey is VMTZKVUSBOULFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4S/c1-9-5-13-7-16(23)15(21-14(13)6-10(9)2)8-17(24)22-19-18(20(25)26)11(3)12(4)27-19/h5-6,15,21H,7-8H2,1-4H3,(H,22,24)(H,25,26).
What are the key properties of 2-[[2-(6,7-dimethyl-3-oxo-2,4-dihydro-1H-quinolin-2-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylic acid?
2-[[2-(6,7-dimethyl-3-oxo-2,4-dihydro-1H-quinolin-2-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylic acid has a molecular weight of 386.47 g/mol, XLogP of 3.61, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(6,7-dimethyl-3-oxo-2,4-dihydro-1H-quinolin-2-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylic acid is sourced from PubChem (CID 175174905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).