2-methyl-3-nitro-N-[1-(thiophene-2-carbonyl)-3,4-dihydro-2H-quinolin-7-yl]benzamide

C22H19N3O4S — CID 16835023

IUPAC2-methyl-3-nitro-N-[1-(thiophene-2-carbonyl)-3,4-dihydro-2H-quinolin-7-yl]benzamide
SMILESCc1c(C(=O)Nc2ccc3c(c2)N(C(=O)c2cccs2)CCC3)cccc1[N+](=O)[O-]
InChIInChI=1S/C22H19N3O4S/c1-14-17(6-2-7-18(14)25(28)29)21(26)23-16-10-9-15-5-3-11-24(19(15)13-16)22(27)20-8-4-12-30-20/h2,4,6-10,12-13H,3,5,11H2,1H3,(H,23,26)
InChIKeyMLIPYSXRILZZKZ-UHFFFAOYSA-N
MW421.48 g/mol
LogP4.81
Rot. Bonds4

About 2-methyl-3-nitro-N-[1-(thiophene-2-carbonyl)-3,4-dihydro-2H-quinolin-7-yl]benzamide

2-methyl-3-nitro-N-[1-(thiophene-2-carbonyl)-3,4-dihydro-2H-quinolin-7-yl]benzamide (PubChem CID 16835023) has the molecular formula C22H19N3O4S and a molecular weight of 421.48 g/mol. Its IUPAC name is 2-methyl-3-nitro-N-[1-(thiophene-2-carbonyl)-3,4-dihydro-2H-quinolin-7-yl]benzamide.

Molecular Properties

Compound Name2-methyl-3-nitro-N-[1-(thiophene-2-carbonyl)-3,4-dihydro-2H-quinolin-7-yl]benzamide
PubChem CID16835023
Molecular FormulaC22H19N3O4S
Molecular Weight421.48 g/mol
Exact Mass421.11
IUPAC Name2-methyl-3-nitro-N-[1-(thiophene-2-carbonyl)-3,4-dihydro-2H-quinolin-7-yl]benzamide
SMILESCc1c(C(=O)Nc2ccc3c(c2)N(C(=O)c2cccs2)CCC3)cccc1[N+](=O)[O-]
InChIInChI=1S/C22H19N3O4S/c1-14-17(6-2-7-18(14)25(28)29)21(26)23-16-10-9-15-5-3-11-24(19(15)13-16)22(27)20-8-4-12-30-20/h2,4,6-10,12-13H,3,5,11H2,1H3,(H,23,26)
InChIKeyMLIPYSXRILZZKZ-UHFFFAOYSA-N
XLogP4.81
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-nitro-N-[1-(thiophene-2-carbonyl)-3,4-dihydro-2H-quinolin-7-yl]benzamide?
The IUPAC name of 2-methyl-3-nitro-N-[1-(thiophene-2-carbonyl)-3,4-dihydro-2H-quinolin-7-yl]benzamide (CID 16835023) is 2-methyl-3-nitro-N-[1-(thiophene-2-carbonyl)-3,4-dihydro-2H-quinolin-7-yl]benzamide.
What is the SMILES notation for 2-methyl-3-nitro-N-[1-(thiophene-2-carbonyl)-3,4-dihydro-2H-quinolin-7-yl]benzamide?
The canonical SMILES for 2-methyl-3-nitro-N-[1-(thiophene-2-carbonyl)-3,4-dihydro-2H-quinolin-7-yl]benzamide is Cc1c(C(=O)Nc2ccc3c(c2)N(C(=O)c2cccs2)CCC3)cccc1[N+](=O)[O-].
What is the InChIKey of 2-methyl-3-nitro-N-[1-(thiophene-2-carbonyl)-3,4-dihydro-2H-quinolin-7-yl]benzamide?
The InChIKey is MLIPYSXRILZZKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O4S/c1-14-17(6-2-7-18(14)25(28)29)21(26)23-16-10-9-15-5-3-11-24(19(15)13-16)22(27)20-8-4-12-30-20/h2,4,6-10,12-13H,3,5,11H2,1H3,(H,23,26).
What are the key properties of 2-methyl-3-nitro-N-[1-(thiophene-2-carbonyl)-3,4-dihydro-2H-quinolin-7-yl]benzamide?
2-methyl-3-nitro-N-[1-(thiophene-2-carbonyl)-3,4-dihydro-2H-quinolin-7-yl]benzamide has a molecular weight of 421.48 g/mol, XLogP of 4.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-nitro-N-[1-(thiophene-2-carbonyl)-3,4-dihydro-2H-quinolin-7-yl]benzamide is sourced from PubChem (CID 16835023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).