3-amino-N-[(E)-(4-nitrophenyl)methylideneamino]thieno[3,2-b]quinoxaline-2-carboxamide

C18H12N6O3S — CID 10091898

IUPAC3-amino-N-[(E)-(4-nitrophenyl)methylideneamino]thieno[3,2-b]quinoxaline-2-carboxamide
SMILESNc1c(C(=O)N/N=C/c2ccc([N+](=O)[O-])cc2)sc2nc3ccccc3nc12
InChIInChI=1S/C18H12N6O3S/c19-14-15-18(22-13-4-2-1-3-12(13)21-15)28-16(14)17(25)23-20-9-10-5-7-11(8-6-10)24(26)27/h1-9H,19H2,(H,23,25)/b20-9+
InChIKeyRMVSPNXECZBUGZ-AWQFTUOYSA-N
MW392.40 g/mol
LogP3.10
Rot. Bonds4

About 3-amino-N-[(E)-(4-nitrophenyl)methylideneamino]thieno[3,2-b]quinoxaline-2-carboxamide

3-amino-N-[(E)-(4-nitrophenyl)methylideneamino]thieno[3,2-b]quinoxaline-2-carboxamide (PubChem CID 10091898) has the molecular formula C18H12N6O3S and a molecular weight of 392.40 g/mol. Its IUPAC name is 3-amino-N-[(E)-(4-nitrophenyl)methylideneamino]thieno[3,2-b]quinoxaline-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[(E)-(4-nitrophenyl)methylideneamino]thieno[3,2-b]quinoxaline-2-carboxamide
PubChem CID10091898
Molecular FormulaC18H12N6O3S
Molecular Weight392.40 g/mol
Exact Mass392.07
IUPAC Name3-amino-N-[(E)-(4-nitrophenyl)methylideneamino]thieno[3,2-b]quinoxaline-2-carboxamide
SMILESNc1c(C(=O)N/N=C/c2ccc([N+](=O)[O-])cc2)sc2nc3ccccc3nc12
InChIInChI=1S/C18H12N6O3S/c19-14-15-18(22-13-4-2-1-3-12(13)21-15)28-16(14)17(25)23-20-9-10-5-7-11(8-6-10)24(26)27/h1-9H,19H2,(H,23,25)/b20-9+
InChIKeyRMVSPNXECZBUGZ-AWQFTUOYSA-N
XLogP3.10
TPSA136.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.40
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(e)-3-amino-N'-benzylidene-6-(4-nitrophenyl)-4-(thiophen-2-yl)thieno[2,3-b]pyridine-2-carbohydrazide
CID 146673687
(e)-3-amino-N'-(4-methylbenzylidene)-6-(4-nitrophenyl)-4-(thiophen-2-yl)thieno[2,3-b]pyridine-2-carbohydrazide
CID 146673698
3-amino-N-{2-nitrophenyl}-6-methylthieno[2,3-b]quinoline-2-carboxamide
CID 3140073
7-[(4-Nitrobenzoyl)amino]thieno[2,3-b]pyrazine-6-carboxamide
CID 144150025
17-Thia-2,9,12,13,14-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaen-15-one
CID 147492909
14-[(E)-benzylideneamino]-13-phenyl-17-thia-2,9,12,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaen-15-one
CID 10048497
3-Aminothieno[3,2-b]quinoxaline-2-carbohydrazide
CID 10106611
9-(4-Nitrophenyl)-17-thia-2,12,13,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one
CID 136679888

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(E)-(4-nitrophenyl)methylideneamino]thieno[3,2-b]quinoxaline-2-carboxamide?
The IUPAC name of 3-amino-N-[(E)-(4-nitrophenyl)methylideneamino]thieno[3,2-b]quinoxaline-2-carboxamide (CID 10091898) is 3-amino-N-[(E)-(4-nitrophenyl)methylideneamino]thieno[3,2-b]quinoxaline-2-carboxamide.
What is the SMILES notation for 3-amino-N-[(E)-(4-nitrophenyl)methylideneamino]thieno[3,2-b]quinoxaline-2-carboxamide?
The canonical SMILES for 3-amino-N-[(E)-(4-nitrophenyl)methylideneamino]thieno[3,2-b]quinoxaline-2-carboxamide is Nc1c(C(=O)N/N=C/c2ccc([N+](=O)[O-])cc2)sc2nc3ccccc3nc12.
What is the InChIKey of 3-amino-N-[(E)-(4-nitrophenyl)methylideneamino]thieno[3,2-b]quinoxaline-2-carboxamide?
The InChIKey is RMVSPNXECZBUGZ-AWQFTUOYSA-N. The full InChI is InChI=1S/C18H12N6O3S/c19-14-15-18(22-13-4-2-1-3-12(13)21-15)28-16(14)17(25)23-20-9-10-5-7-11(8-6-10)24(26)27/h1-9H,19H2,(H,23,25)/b20-9+.
What are the key properties of 3-amino-N-[(E)-(4-nitrophenyl)methylideneamino]thieno[3,2-b]quinoxaline-2-carboxamide?
3-amino-N-[(E)-(4-nitrophenyl)methylideneamino]thieno[3,2-b]quinoxaline-2-carboxamide has a molecular weight of 392.40 g/mol, XLogP of 3.10, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(E)-(4-nitrophenyl)methylideneamino]thieno[3,2-b]quinoxaline-2-carboxamide is sourced from PubChem (CID 10091898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).