1-[2-(5-methylsulfanyl-2,3-dihydro-1H-inden-2-yl)ethyl]-2-oxoquinoline-3-carboxylic acid

C22H21NO3S — CID 142731855

IUPAC1-[2-(5-methylsulfanyl-2,3-dihydro-1H-inden-2-yl)ethyl]-2-oxoquinoline-3-carboxylic acid
SMILESCSc1ccc2c(c1)CC(CCn1c(=O)c(C(=O)O)cc3ccccc31)C2
InChIInChI=1S/C22H21NO3S/c1-27-18-7-6-15-10-14(11-17(15)12-18)8-9-23-20-5-3-2-4-16(20)13-19(21(23)24)22(25)26/h2-7,12-14H,8-11H2,1H3,(H,25,26)
InChIKeyMPYQKORDZJZILW-UHFFFAOYSA-N
MW379.48 g/mol
LogP4.23
Rot. Bonds5

About 1-[2-(5-methylsulfanyl-2,3-dihydro-1H-inden-2-yl)ethyl]-2-oxoquinoline-3-carboxylic acid

1-[2-(5-methylsulfanyl-2,3-dihydro-1H-inden-2-yl)ethyl]-2-oxoquinoline-3-carboxylic acid (PubChem CID 142731855) has the molecular formula C22H21NO3S and a molecular weight of 379.48 g/mol. Its IUPAC name is 1-[2-(5-methylsulfanyl-2,3-dihydro-1H-inden-2-yl)ethyl]-2-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(5-methylsulfanyl-2,3-dihydro-1H-inden-2-yl)ethyl]-2-oxoquinoline-3-carboxylic acid
PubChem CID142731855
Molecular FormulaC22H21NO3S
Molecular Weight379.48 g/mol
Exact Mass379.12
IUPAC Name1-[2-(5-methylsulfanyl-2,3-dihydro-1H-inden-2-yl)ethyl]-2-oxoquinoline-3-carboxylic acid
SMILESCSc1ccc2c(c1)CC(CCn1c(=O)c(C(=O)O)cc3ccccc31)C2
InChIInChI=1S/C22H21NO3S/c1-27-18-7-6-15-10-14(11-17(15)12-18)8-9-23-20-5-3-2-4-16(20)13-19(21(23)24)22(25)26/h2-7,12-14H,8-11H2,1H3,(H,25,26)
InChIKeyMPYQKORDZJZILW-UHFFFAOYSA-N
XLogP4.23
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[2-(5-methylsulfanyl-2,3-dihydro-1H-inden-2-yl)ethyl]-2-oxoquinoline-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-methylsulfanyl-2,3-dihydro-1H-inden-2-yl)ethyl]-2-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1-[2-(5-methylsulfanyl-2,3-dihydro-1H-inden-2-yl)ethyl]-2-oxoquinoline-3-carboxylic acid (CID 142731855) is 1-[2-(5-methylsulfanyl-2,3-dihydro-1H-inden-2-yl)ethyl]-2-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-[2-(5-methylsulfanyl-2,3-dihydro-1H-inden-2-yl)ethyl]-2-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-[2-(5-methylsulfanyl-2,3-dihydro-1H-inden-2-yl)ethyl]-2-oxoquinoline-3-carboxylic acid is CSc1ccc2c(c1)CC(CCn1c(=O)c(C(=O)O)cc3ccccc31)C2.
What is the InChIKey of 1-[2-(5-methylsulfanyl-2,3-dihydro-1H-inden-2-yl)ethyl]-2-oxoquinoline-3-carboxylic acid?
The InChIKey is MPYQKORDZJZILW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO3S/c1-27-18-7-6-15-10-14(11-17(15)12-18)8-9-23-20-5-3-2-4-16(20)13-19(21(23)24)22(25)26/h2-7,12-14H,8-11H2,1H3,(H,25,26).
What are the key properties of 1-[2-(5-methylsulfanyl-2,3-dihydro-1H-inden-2-yl)ethyl]-2-oxoquinoline-3-carboxylic acid?
1-[2-(5-methylsulfanyl-2,3-dihydro-1H-inden-2-yl)ethyl]-2-oxoquinoline-3-carboxylic acid has a molecular weight of 379.48 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-methylsulfanyl-2,3-dihydro-1H-inden-2-yl)ethyl]-2-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 142731855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).