3-amino-7,7-dimethyl-N-(2-nitrophenyl)-5-oxo-6,8-dihydrothieno[2,3-b]quinoline-2-carboxamide

C20H18N4O4S — CID 2941552

IUPAC3-amino-7,7-dimethyl-N-(2-nitrophenyl)-5-oxo-6,8-dihydrothieno[2,3-b]quinoline-2-carboxamide
SMILESCC1(C)CC(=O)c2cc3c(N)c(C(=O)Nc4ccccc4[N+](=O)[O-])sc3nc2C1
InChIInChI=1S/C20H18N4O4S/c1-20(2)8-13-10(15(25)9-20)7-11-16(21)17(29-19(11)23-13)18(26)22-12-5-3-4-6-14(12)24(27)28/h3-7H,8-9,21H2,1-2H3,(H,22,26)
InChIKeyGVXPESKHHVTDNA-UHFFFAOYSA-N
MW410.46 g/mol
LogP4.19
Rot. Bonds3

About 3-amino-7,7-dimethyl-N-(2-nitrophenyl)-5-oxo-6,8-dihydrothieno[2,3-b]quinoline-2-carboxamide

3-amino-7,7-dimethyl-N-(2-nitrophenyl)-5-oxo-6,8-dihydrothieno[2,3-b]quinoline-2-carboxamide (PubChem CID 2941552) has the molecular formula C20H18N4O4S and a molecular weight of 410.46 g/mol. Its IUPAC name is 3-amino-7,7-dimethyl-N-(2-nitrophenyl)-5-oxo-6,8-dihydrothieno[2,3-b]quinoline-2-carboxamide.

Molecular Properties

Compound Name3-amino-7,7-dimethyl-N-(2-nitrophenyl)-5-oxo-6,8-dihydrothieno[2,3-b]quinoline-2-carboxamide
PubChem CID2941552
Molecular FormulaC20H18N4O4S
Molecular Weight410.46 g/mol
Exact Mass410.10
IUPAC Name3-amino-7,7-dimethyl-N-(2-nitrophenyl)-5-oxo-6,8-dihydrothieno[2,3-b]quinoline-2-carboxamide
SMILESCC1(C)CC(=O)c2cc3c(N)c(C(=O)Nc4ccccc4[N+](=O)[O-])sc3nc2C1
InChIInChI=1S/C20H18N4O4S/c1-20(2)8-13-10(15(25)9-20)7-11-16(21)17(29-19(11)23-13)18(26)22-12-5-3-4-6-14(12)24(27)28/h3-7H,8-9,21H2,1-2H3,(H,22,26)
InChIKeyGVXPESKHHVTDNA-UHFFFAOYSA-N
XLogP4.19
TPSA128.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.46
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-amino-7,7-dimethyl-N-(2-nitrophenyl)-5-oxo-6,8-dihydrothieno[2,3-b]quinoline-2-carboxamide with MolForge

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Related Compounds

3-amino-7,7-dimethyl-N-(2-methylphenyl)-5-oxo-6,8-dihydrothieno[2,3-b]quinoline-2-carboxamide
CID 1330576
3-amino-N-tert-butyl-7,7-dimethyl-5-oxo-6,8-dihydrothieno[2,3-b]quinoline-2-carboxamide
CID 3767421
3-amino-2-benzoyl-7,7-dimethyl-6,8-dihydrothieno[2,3-b]quinolin-5-one
CID 1326491
3-amino-N-(2-methylphenyl)-5-oxo-7,8-dihydro-6H-thieno[2,3-b]quinoline-2-carboxamide
CID 1387507
3-amino-5-oxo-N-pyridin-2-yl-7,8-dihydro-6H-thieno[2,3-b]quinoline-2-carboxamide
CID 155813416
3-amino-N-(4-methylphenyl)-5-oxo-7,8-dihydro-6H-thieno[2,3-b]quinoline-2-carboxamide
CID 1390366
3,6-diamino-5-cyano-N-(2-methylphenyl)thieno[2,3-b]pyridine-2-carboxamide
CID 2215175
3-amino-N-(2-fluorophenyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
CID 2059515
6-amino-N-(2-ethylphenyl)-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1,3(7),5,8-tetraene-5-carboxamide
CID 171133147
3-amino-N-(2-ethylphenyl)-6-methyl-7,8-dihydro-5H-thieno[2,3-b][1,6]naphthyridine-2-carboxamide
CID 20866587
3-amino-N-(3-bromophenyl)-5-oxo-7,8-dihydro-6H-thieno[2,3-b]quinoline-2-carboxamide
CID 155805166
N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-2-methyl-3-nitrobenzamide
CID 4030943

Frequently Asked Questions

What is the IUPAC name of 3-amino-7,7-dimethyl-N-(2-nitrophenyl)-5-oxo-6,8-dihydrothieno[2,3-b]quinoline-2-carboxamide?
The IUPAC name of 3-amino-7,7-dimethyl-N-(2-nitrophenyl)-5-oxo-6,8-dihydrothieno[2,3-b]quinoline-2-carboxamide (CID 2941552) is 3-amino-7,7-dimethyl-N-(2-nitrophenyl)-5-oxo-6,8-dihydrothieno[2,3-b]quinoline-2-carboxamide.
What is the SMILES notation for 3-amino-7,7-dimethyl-N-(2-nitrophenyl)-5-oxo-6,8-dihydrothieno[2,3-b]quinoline-2-carboxamide?
The canonical SMILES for 3-amino-7,7-dimethyl-N-(2-nitrophenyl)-5-oxo-6,8-dihydrothieno[2,3-b]quinoline-2-carboxamide is CC1(C)CC(=O)c2cc3c(N)c(C(=O)Nc4ccccc4[N+](=O)[O-])sc3nc2C1.
What is the InChIKey of 3-amino-7,7-dimethyl-N-(2-nitrophenyl)-5-oxo-6,8-dihydrothieno[2,3-b]quinoline-2-carboxamide?
The InChIKey is GVXPESKHHVTDNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O4S/c1-20(2)8-13-10(15(25)9-20)7-11-16(21)17(29-19(11)23-13)18(26)22-12-5-3-4-6-14(12)24(27)28/h3-7H,8-9,21H2,1-2H3,(H,22,26).
What are the key properties of 3-amino-7,7-dimethyl-N-(2-nitrophenyl)-5-oxo-6,8-dihydrothieno[2,3-b]quinoline-2-carboxamide?
3-amino-7,7-dimethyl-N-(2-nitrophenyl)-5-oxo-6,8-dihydrothieno[2,3-b]quinoline-2-carboxamide has a molecular weight of 410.46 g/mol, XLogP of 4.19, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-7,7-dimethyl-N-(2-nitrophenyl)-5-oxo-6,8-dihydrothieno[2,3-b]quinoline-2-carboxamide is sourced from PubChem (CID 2941552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).