6-amino-N-(4-methyl-3-nitrophenyl)-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1,3(7),5,8-tetraene-5-carboxamide

C21H22N4O3S — CID 23888892

IUPAC6-amino-N-(4-methyl-3-nitrophenyl)-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1,3(7),5,8-tetraene-5-carboxamide
SMILESCc1ccc(NC(=O)c2sc3nc4c(cc3c2N)CCCCCC4)cc1[N+](=O)[O-]
InChIInChI=1S/C21H22N4O3S/c1-12-8-9-14(11-17(12)25(27)28)23-20(26)19-18(22)15-10-13-6-4-2-3-5-7-16(13)24-21(15)29-19/h8-11H,2-7,22H2,1H3,(H,23,26)
InChIKeyIYLJYALMLPKTRR-UHFFFAOYSA-N
MW410.50 g/mol
LogP5.01
Rot. Bonds3

About 6-amino-N-(4-methyl-3-nitrophenyl)-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1,3(7),5,8-tetraene-5-carboxamide

6-amino-N-(4-methyl-3-nitrophenyl)-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1,3(7),5,8-tetraene-5-carboxamide (PubChem CID 23888892) has the molecular formula C21H22N4O3S and a molecular weight of 410.50 g/mol. Its IUPAC name is 6-amino-N-(4-methyl-3-nitrophenyl)-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1,3(7),5,8-tetraene-5-carboxamide.

Molecular Properties

Compound Name6-amino-N-(4-methyl-3-nitrophenyl)-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1,3(7),5,8-tetraene-5-carboxamide
PubChem CID23888892
Molecular FormulaC21H22N4O3S
Molecular Weight410.50 g/mol
Exact Mass410.14
IUPAC Name6-amino-N-(4-methyl-3-nitrophenyl)-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1,3(7),5,8-tetraene-5-carboxamide
SMILESCc1ccc(NC(=O)c2sc3nc4c(cc3c2N)CCCCCC4)cc1[N+](=O)[O-]
InChIInChI=1S/C21H22N4O3S/c1-12-8-9-14(11-17(12)25(27)28)23-20(26)19-18(22)15-10-13-6-4-2-3-5-7-16(13)24-21(15)29-19/h8-11H,2-7,22H2,1H3,(H,23,26)
InChIKeyIYLJYALMLPKTRR-UHFFFAOYSA-N
XLogP5.01
TPSA111.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.50
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

6-amino-N-(4-methylphenyl)-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-5-carboxamide
CID 1023419
3-amino-N-(4-chlorophenyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
CID 1005081
6-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1,3(7),5,8-tetraene-5-carboxamide
CID 23858453
6-amino-N-(5-fluoro-2-methylphenyl)-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-5-carboxamide
CID 23916877
3-amino-N-(3-chlorophenyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
CID 23803874
3-amino-4,6-dimethyl-N-(4-methyl-3-nitrophenyl)thieno[2,3-b]pyridine-2-carboxamide
CID 23888941
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
6-amino-N-(5-methyl-1,3,4-thiadiazol-2-yl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraene-5-carboxamide
CID 23942262
3-amino-N-(3-methoxy-2-methylphenyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
CID 155816310
3-amino-N-(3,4-dimethylphenyl)-6-ethyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
CID 4196604
6-amino-N-(2,4-dimethoxyphenyl)-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1,3(7),5,8-tetraene-5-carboxamide
CID 1025275
3-amino-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
CID 23858471

Frequently Asked Questions

What is the IUPAC name of 6-amino-N-(4-methyl-3-nitrophenyl)-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1,3(7),5,8-tetraene-5-carboxamide?
The IUPAC name of 6-amino-N-(4-methyl-3-nitrophenyl)-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1,3(7),5,8-tetraene-5-carboxamide (CID 23888892) is 6-amino-N-(4-methyl-3-nitrophenyl)-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1,3(7),5,8-tetraene-5-carboxamide.
What is the SMILES notation for 6-amino-N-(4-methyl-3-nitrophenyl)-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1,3(7),5,8-tetraene-5-carboxamide?
The canonical SMILES for 6-amino-N-(4-methyl-3-nitrophenyl)-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1,3(7),5,8-tetraene-5-carboxamide is Cc1ccc(NC(=O)c2sc3nc4c(cc3c2N)CCCCCC4)cc1[N+](=O)[O-].
What is the InChIKey of 6-amino-N-(4-methyl-3-nitrophenyl)-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1,3(7),5,8-tetraene-5-carboxamide?
The InChIKey is IYLJYALMLPKTRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3S/c1-12-8-9-14(11-17(12)25(27)28)23-20(26)19-18(22)15-10-13-6-4-2-3-5-7-16(13)24-21(15)29-19/h8-11H,2-7,22H2,1H3,(H,23,26).
What are the key properties of 6-amino-N-(4-methyl-3-nitrophenyl)-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1,3(7),5,8-tetraene-5-carboxamide?
6-amino-N-(4-methyl-3-nitrophenyl)-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1,3(7),5,8-tetraene-5-carboxamide has a molecular weight of 410.50 g/mol, XLogP of 5.01, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-N-(4-methyl-3-nitrophenyl)-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1,3(7),5,8-tetraene-5-carboxamide is sourced from PubChem (CID 23888892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).