7-(4-aminophenyl)-1-ethyl-2-methylsulfanyl-4-oxoquinoline-3-carboxylic acid

C19H18N2O3S — CID 67080648

IUPAC7-(4-aminophenyl)-1-ethyl-2-methylsulfanyl-4-oxoquinoline-3-carboxylic acid
SMILESCCn1c(SC)c(C(=O)O)c(=O)c2ccc(-c3ccc(N)cc3)cc21
InChIInChI=1S/C19H18N2O3S/c1-3-21-15-10-12(11-4-7-13(20)8-5-11)6-9-14(15)17(22)16(19(23)24)18(21)25-2/h4-10H,3,20H2,1-2H3,(H,23,24)
InChIKeyRPAVGMNONWNGNF-UHFFFAOYSA-N
MW354.43 g/mol
LogP3.69
Rot. Bonds4

About 7-(4-aminophenyl)-1-ethyl-2-methylsulfanyl-4-oxoquinoline-3-carboxylic acid

7-(4-aminophenyl)-1-ethyl-2-methylsulfanyl-4-oxoquinoline-3-carboxylic acid (PubChem CID 67080648) has the molecular formula C19H18N2O3S and a molecular weight of 354.43 g/mol. Its IUPAC name is 7-(4-aminophenyl)-1-ethyl-2-methylsulfanyl-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name7-(4-aminophenyl)-1-ethyl-2-methylsulfanyl-4-oxoquinoline-3-carboxylic acid
PubChem CID67080648
Molecular FormulaC19H18N2O3S
Molecular Weight354.43 g/mol
Exact Mass354.10
IUPAC Name7-(4-aminophenyl)-1-ethyl-2-methylsulfanyl-4-oxoquinoline-3-carboxylic acid
SMILESCCn1c(SC)c(C(=O)O)c(=O)c2ccc(-c3ccc(N)cc3)cc21
InChIInChI=1S/C19H18N2O3S/c1-3-21-15-10-12(11-4-7-13(20)8-5-11)6-9-14(15)17(22)16(19(23)24)18(21)25-2/h4-10H,3,20H2,1-2H3,(H,23,24)
InChIKeyRPAVGMNONWNGNF-UHFFFAOYSA-N
XLogP3.69
TPSA85.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(4-aminophenyl)-1-ethyl-2-methylsulfanyl-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 7-(4-aminophenyl)-1-ethyl-2-methylsulfanyl-4-oxoquinoline-3-carboxylic acid (CID 67080648) is 7-(4-aminophenyl)-1-ethyl-2-methylsulfanyl-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 7-(4-aminophenyl)-1-ethyl-2-methylsulfanyl-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 7-(4-aminophenyl)-1-ethyl-2-methylsulfanyl-4-oxoquinoline-3-carboxylic acid is CCn1c(SC)c(C(=O)O)c(=O)c2ccc(-c3ccc(N)cc3)cc21.
What is the InChIKey of 7-(4-aminophenyl)-1-ethyl-2-methylsulfanyl-4-oxoquinoline-3-carboxylic acid?
The InChIKey is RPAVGMNONWNGNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3S/c1-3-21-15-10-12(11-4-7-13(20)8-5-11)6-9-14(15)17(22)16(19(23)24)18(21)25-2/h4-10H,3,20H2,1-2H3,(H,23,24).
What are the key properties of 7-(4-aminophenyl)-1-ethyl-2-methylsulfanyl-4-oxoquinoline-3-carboxylic acid?
7-(4-aminophenyl)-1-ethyl-2-methylsulfanyl-4-oxoquinoline-3-carboxylic acid has a molecular weight of 354.43 g/mol, XLogP of 3.69, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-aminophenyl)-1-ethyl-2-methylsulfanyl-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 67080648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).