N-butyl-N'-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)oxamide

C19H23N3O4S2 — CID 7586808

IUPACN-butyl-N'-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)oxamide
SMILESCCCCNC(=O)C(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1cccs1)CCC2
InChIInChI=1S/C19H23N3O4S2/c1-2-3-10-20-18(23)19(24)21-15-9-8-14-6-4-11-22(16(14)13-15)28(25,26)17-7-5-12-27-17/h5,7-9,12-13H,2-4,6,10-11H2,1H3,(H,20,23)(H,21,24)
InChIKeyJEUQLWOBFRSLJG-UHFFFAOYSA-N
MW421.54 g/mol
LogP2.74
Rot. Bonds6

About N-butyl-N'-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)oxamide

N-butyl-N'-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)oxamide (PubChem CID 7586808) has the molecular formula C19H23N3O4S2 and a molecular weight of 421.54 g/mol. Its IUPAC name is N-butyl-N'-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)oxamide.

Molecular Properties

Compound NameN-butyl-N'-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)oxamide
PubChem CID7586808
Molecular FormulaC19H23N3O4S2
Molecular Weight421.54 g/mol
Exact Mass421.11
IUPAC NameN-butyl-N'-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)oxamide
SMILESCCCCNC(=O)C(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1cccs1)CCC2
InChIInChI=1S/C19H23N3O4S2/c1-2-3-10-20-18(23)19(24)21-15-9-8-14-6-4-11-22(16(14)13-15)28(25,26)17-7-5-12-27-17/h5,7-9,12-13H,2-4,6,10-11H2,1H3,(H,20,23)(H,21,24)
InChIKeyJEUQLWOBFRSLJG-UHFFFAOYSA-N
XLogP2.74
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-N'-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)oxamide?
The IUPAC name of N-butyl-N'-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)oxamide (CID 7586808) is N-butyl-N'-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)oxamide.
What is the SMILES notation for N-butyl-N'-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)oxamide?
The canonical SMILES for N-butyl-N'-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)oxamide is CCCCNC(=O)C(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1cccs1)CCC2.
What is the InChIKey of N-butyl-N'-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)oxamide?
The InChIKey is JEUQLWOBFRSLJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O4S2/c1-2-3-10-20-18(23)19(24)21-15-9-8-14-6-4-11-22(16(14)13-15)28(25,26)17-7-5-12-27-17/h5,7-9,12-13H,2-4,6,10-11H2,1H3,(H,20,23)(H,21,24).
What are the key properties of N-butyl-N'-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)oxamide?
N-butyl-N'-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)oxamide has a molecular weight of 421.54 g/mol, XLogP of 2.74, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N'-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)oxamide is sourced from PubChem (CID 7586808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).