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

C22H21N3O4S2 — CID 16823353

IUPACN'-(2-methylphenyl)-N-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)oxamide
SMILESCc1ccccc1NC(=O)C(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1cccs1)CCC2
InChIInChI=1S/C22H21N3O4S2/c1-15-6-2-3-8-18(15)24-22(27)21(26)23-17-11-10-16-7-4-12-25(19(16)14-17)31(28,29)20-9-5-13-30-20/h2-3,5-6,8-11,13-14H,4,7,12H2,1H3,(H,23,26)(H,24,27)
InChIKeyJRUPBOSHCVSVLO-UHFFFAOYSA-N
MW455.56 g/mol
LogP3.78
Rot. Bonds4

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

N'-(2-methylphenyl)-N-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)oxamide (PubChem CID 16823353) has the molecular formula C22H21N3O4S2 and a molecular weight of 455.56 g/mol. Its IUPAC name is N'-(2-methylphenyl)-N-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)oxamide.

Molecular Properties

Compound NameN'-(2-methylphenyl)-N-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)oxamide
PubChem CID16823353
Molecular FormulaC22H21N3O4S2
Molecular Weight455.56 g/mol
Exact Mass455.10
IUPAC NameN'-(2-methylphenyl)-N-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)oxamide
SMILESCc1ccccc1NC(=O)C(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1cccs1)CCC2
InChIInChI=1S/C22H21N3O4S2/c1-15-6-2-3-8-18(15)24-22(27)21(26)23-17-11-10-16-7-4-12-25(19(16)14-17)31(28,29)20-9-5-13-30-20/h2-3,5-6,8-11,13-14H,4,7,12H2,1H3,(H,23,26)(H,24,27)
InChIKeyJRUPBOSHCVSVLO-UHFFFAOYSA-N
XLogP3.78
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[(2R)-oxolan-2-yl]methyl]-N'-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)oxamide
CID 41192837
N-[(2S)-2-hydroxy-2-(5-methylfuran-2-yl)ethyl]-N'-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)oxamide
CID 94221452
2-ethoxy-N-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)acetamide
CID 7586784
3-phenyl-N-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)propanamide
CID 18578077
N-(1-acetyl-3,4-dihydro-2H-quinolin-7-yl)-N'-(2-methylphenyl)oxamide
CID 7586388
2-methyl-3-nitro-N-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)benzamide
CID 16835304
2-(4-ethoxyphenyl)-N-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)acetamide
CID 20962946
3,4-dimethyl-N-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)benzamide
CID 16831231
2-oxo-N-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)chromene-3-carboxamide
CID 20962947
3,5-dimethyl-N-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)benzamide
CID 16831226
N'-(2,6-dimethylphenyl)-N-[1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]oxamide
CID 43990420
N-[(1-pyrazin-2-ylpiperidin-4-yl)methyl]-N'-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)oxamide
CID 121107873

Frequently Asked Questions

What is the IUPAC name of N'-(2-methylphenyl)-N-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)oxamide?
The IUPAC name of N'-(2-methylphenyl)-N-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)oxamide (CID 16823353) is N'-(2-methylphenyl)-N-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)oxamide.
What is the SMILES notation for N'-(2-methylphenyl)-N-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)oxamide?
The canonical SMILES for N'-(2-methylphenyl)-N-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)oxamide is Cc1ccccc1NC(=O)C(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1cccs1)CCC2.
What is the InChIKey of N'-(2-methylphenyl)-N-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)oxamide?
The InChIKey is JRUPBOSHCVSVLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4S2/c1-15-6-2-3-8-18(15)24-22(27)21(26)23-17-11-10-16-7-4-12-25(19(16)14-17)31(28,29)20-9-5-13-30-20/h2-3,5-6,8-11,13-14H,4,7,12H2,1H3,(H,23,26)(H,24,27).
What are the key properties of N'-(2-methylphenyl)-N-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)oxamide?
N'-(2-methylphenyl)-N-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)oxamide has a molecular weight of 455.56 g/mol, XLogP of 3.78, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-methylphenyl)-N-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)oxamide is sourced from PubChem (CID 16823353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).