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

C22H19N3O4S — CID 16835038

IUPAC4-methyl-3-nitro-N-[1-(thiophene-2-carbonyl)-3,4-dihydro-2H-quinolin-7-yl]benzamide
SMILESCc1ccc(C(=O)Nc2ccc3c(c2)N(C(=O)c2cccs2)CCC3)cc1[N+](=O)[O-]
InChIInChI=1S/C22H19N3O4S/c1-14-6-7-16(12-18(14)25(28)29)21(26)23-17-9-8-15-4-2-10-24(19(15)13-17)22(27)20-5-3-11-30-20/h3,5-9,11-13H,2,4,10H2,1H3,(H,23,26)
InChIKeyBYJAPQVPZRWLCY-UHFFFAOYSA-N
MW421.48 g/mol
LogP4.81
Rot. Bonds4

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

4-methyl-3-nitro-N-[1-(thiophene-2-carbonyl)-3,4-dihydro-2H-quinolin-7-yl]benzamide (PubChem CID 16835038) has the molecular formula C22H19N3O4S and a molecular weight of 421.48 g/mol. Its IUPAC name is 4-methyl-3-nitro-N-[1-(thiophene-2-carbonyl)-3,4-dihydro-2H-quinolin-7-yl]benzamide.

Molecular Properties

Compound Name4-methyl-3-nitro-N-[1-(thiophene-2-carbonyl)-3,4-dihydro-2H-quinolin-7-yl]benzamide
PubChem CID16835038
Molecular FormulaC22H19N3O4S
Molecular Weight421.48 g/mol
Exact Mass421.11
IUPAC Name4-methyl-3-nitro-N-[1-(thiophene-2-carbonyl)-3,4-dihydro-2H-quinolin-7-yl]benzamide
SMILESCc1ccc(C(=O)Nc2ccc3c(c2)N(C(=O)c2cccs2)CCC3)cc1[N+](=O)[O-]
InChIInChI=1S/C22H19N3O4S/c1-14-6-7-16(12-18(14)25(28)29)21(26)23-17-9-8-15-4-2-10-24(19(15)13-17)22(27)20-5-3-11-30-20/h3,5-9,11-13H,2,4,10H2,1H3,(H,23,26)
InChIKeyBYJAPQVPZRWLCY-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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Related Compounds

3,4-dimethyl-N-[1-(thiophene-2-carbonyl)-3,4-dihydro-2H-quinolin-7-yl]benzamide
CID 7517401
2-methyl-3-nitro-N-[1-(thiophene-2-carbonyl)-3,4-dihydro-2H-quinolin-7-yl]benzamide
CID 16835023
N-[1-(thiophene-2-carbonyl)-3,4-dihydro-2H-quinolin-7-yl]benzamide
CID 7517408
N-[1-(thiophene-2-carbonyl)-3,4-dihydro-2H-quinolin-7-yl]-4-(trifluoromethyl)benzamide
CID 27555225
3-methoxy-N-[1-(thiophene-2-carbonyl)-3,4-dihydro-2H-quinolin-7-yl]benzamide
CID 7517400
4-propan-2-yloxy-N-[1-(thiophene-2-carbonyl)-3,4-dihydro-2H-quinolin-7-yl]benzamide
CID 7517377
N-(1-benzoyl-3,4-dihydro-2H-quinolin-7-yl)thiophene-2-carboxamide
CID 27557595
3-fluoro-4-methoxy-N-[1-(thiophene-2-carbonyl)-2,3-dihydroindol-6-yl]benzamide
CID 71806584
2,5-dichloro-N-[1-(thiophene-2-carbonyl)-3,4-dihydro-2H-quinolin-7-yl]benzamide
CID 16835031
5-bromo-2-chloro-N-[1-(thiophene-2-carbonyl)-3,4-dihydro-2H-quinolin-7-yl]benzamide
CID 16835024
N-[1-(thiophene-2-carbonyl)-3,4-dihydro-2H-quinolin-7-yl]cyclohexanecarboxamide
CID 7517417
N-(1-benzoyl-3,4-dihydro-2H-quinolin-7-yl)-4-nitrobenzamide
CID 16835048

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-nitro-N-[1-(thiophene-2-carbonyl)-3,4-dihydro-2H-quinolin-7-yl]benzamide?
The IUPAC name of 4-methyl-3-nitro-N-[1-(thiophene-2-carbonyl)-3,4-dihydro-2H-quinolin-7-yl]benzamide (CID 16835038) is 4-methyl-3-nitro-N-[1-(thiophene-2-carbonyl)-3,4-dihydro-2H-quinolin-7-yl]benzamide.
What is the SMILES notation for 4-methyl-3-nitro-N-[1-(thiophene-2-carbonyl)-3,4-dihydro-2H-quinolin-7-yl]benzamide?
The canonical SMILES for 4-methyl-3-nitro-N-[1-(thiophene-2-carbonyl)-3,4-dihydro-2H-quinolin-7-yl]benzamide is Cc1ccc(C(=O)Nc2ccc3c(c2)N(C(=O)c2cccs2)CCC3)cc1[N+](=O)[O-].
What is the InChIKey of 4-methyl-3-nitro-N-[1-(thiophene-2-carbonyl)-3,4-dihydro-2H-quinolin-7-yl]benzamide?
The InChIKey is BYJAPQVPZRWLCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O4S/c1-14-6-7-16(12-18(14)25(28)29)21(26)23-17-9-8-15-4-2-10-24(19(15)13-17)22(27)20-5-3-11-30-20/h3,5-9,11-13H,2,4,10H2,1H3,(H,23,26).
What are the key properties of 4-methyl-3-nitro-N-[1-(thiophene-2-carbonyl)-3,4-dihydro-2H-quinolin-7-yl]benzamide?
4-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 4-methyl-3-nitro-N-[1-(thiophene-2-carbonyl)-3,4-dihydro-2H-quinolin-7-yl]benzamide is sourced from PubChem (CID 16835038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).