N-butyl-2-(1-methyl-2-oxoquinolin-4-yl)sulfanylacetamide

C16H20N2O2S — CID 3240307

IUPACN-butyl-2-(1-methyl-2-oxoquinolin-4-yl)sulfanylacetamide
SMILESCCCCNC(=O)CSc1cc(=O)n(C)c2ccccc12
InChIInChI=1S/C16H20N2O2S/c1-3-4-9-17-15(19)11-21-14-10-16(20)18(2)13-8-6-5-7-12(13)14/h5-8,10H,3-4,9,11H2,1-2H3,(H,17,19)
InChIKeyXMLPKVIPGOKTBL-UHFFFAOYSA-N
MW304.42 g/mol
LogP2.55
Rot. Bonds6

About N-butyl-2-(1-methyl-2-oxoquinolin-4-yl)sulfanylacetamide

N-butyl-2-(1-methyl-2-oxoquinolin-4-yl)sulfanylacetamide (PubChem CID 3240307) has the molecular formula C16H20N2O2S and a molecular weight of 304.42 g/mol. Its IUPAC name is N-butyl-2-(1-methyl-2-oxoquinolin-4-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-butyl-2-(1-methyl-2-oxoquinolin-4-yl)sulfanylacetamide
PubChem CID3240307
Molecular FormulaC16H20N2O2S
Molecular Weight304.42 g/mol
Exact Mass304.12
IUPAC NameN-butyl-2-(1-methyl-2-oxoquinolin-4-yl)sulfanylacetamide
SMILESCCCCNC(=O)CSc1cc(=O)n(C)c2ccccc12
InChIInChI=1S/C16H20N2O2S/c1-3-4-9-17-15(19)11-21-14-10-16(20)18(2)13-8-6-5-7-12(13)14/h5-8,10H,3-4,9,11H2,1-2H3,(H,17,19)
InChIKeyXMLPKVIPGOKTBL-UHFFFAOYSA-N
XLogP2.55
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-2-(1-methyl-2-oxoquinolin-4-yl)sulfanylacetamide?
The IUPAC name of N-butyl-2-(1-methyl-2-oxoquinolin-4-yl)sulfanylacetamide (CID 3240307) is N-butyl-2-(1-methyl-2-oxoquinolin-4-yl)sulfanylacetamide.
What is the SMILES notation for N-butyl-2-(1-methyl-2-oxoquinolin-4-yl)sulfanylacetamide?
The canonical SMILES for N-butyl-2-(1-methyl-2-oxoquinolin-4-yl)sulfanylacetamide is CCCCNC(=O)CSc1cc(=O)n(C)c2ccccc12.
What is the InChIKey of N-butyl-2-(1-methyl-2-oxoquinolin-4-yl)sulfanylacetamide?
The InChIKey is XMLPKVIPGOKTBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S/c1-3-4-9-17-15(19)11-21-14-10-16(20)18(2)13-8-6-5-7-12(13)14/h5-8,10H,3-4,9,11H2,1-2H3,(H,17,19).
What are the key properties of N-butyl-2-(1-methyl-2-oxoquinolin-4-yl)sulfanylacetamide?
N-butyl-2-(1-methyl-2-oxoquinolin-4-yl)sulfanylacetamide has a molecular weight of 304.42 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-(1-methyl-2-oxoquinolin-4-yl)sulfanylacetamide is sourced from PubChem (CID 3240307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).