N-[2-(2-nitroanilino)ethyl]-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide

C16H13N5O3S2 — CID 46655745

IUPACN-[2-(2-nitroanilino)ethyl]-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide
SMILESO=C(NCCNc1ccccc1[N+](=O)[O-])c1cc2c(nc3sccn32)s1
InChIInChI=1S/C16H13N5O3S2/c22-14(13-9-12-15(26-13)19-16-20(12)7-8-25-16)18-6-5-17-10-3-1-2-4-11(10)21(23)24/h1-4,7-9,17H,5-6H2,(H,18,22)
InChIKeyZQFOWLMNWAUWBJ-UHFFFAOYSA-N
MW387.45 g/mol
LogP3.36
Rot. Bonds6

About N-[2-(2-nitroanilino)ethyl]-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide

N-[2-(2-nitroanilino)ethyl]-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide (PubChem CID 46655745) has the molecular formula C16H13N5O3S2 and a molecular weight of 387.45 g/mol. Its IUPAC name is N-[2-(2-nitroanilino)ethyl]-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide.

Molecular Properties

Compound NameN-[2-(2-nitroanilino)ethyl]-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide
PubChem CID46655745
Molecular FormulaC16H13N5O3S2
Molecular Weight387.45 g/mol
Exact Mass387.05
IUPAC NameN-[2-(2-nitroanilino)ethyl]-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide
SMILESO=C(NCCNc1ccccc1[N+](=O)[O-])c1cc2c(nc3sccn32)s1
InChIInChI=1S/C16H13N5O3S2/c22-14(13-9-12-15(26-13)19-16-20(12)7-8-25-16)18-6-5-17-10-3-1-2-4-11(10)21(23)24/h1-4,7-9,17H,5-6H2,(H,18,22)
InChIKeyZQFOWLMNWAUWBJ-UHFFFAOYSA-N
XLogP3.36
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.45
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

N-(3-hydroxypropyl)-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide
CID 43390165
4-ethyl-5-methyl-N-[2-(2-nitroanilino)ethyl]thiophene-2-carboxamide
CID 9278788
5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxylate
CID 7063408
N-[2-oxo-2-(propylamino)ethyl]-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide
CID 35353678
N-[(2-methoxyphenyl)methyl]-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide
CID 32736162
N-(2-ethylbutyl)-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide
CID 115612875
N-[4-[2-(2-nitroanilino)ethylcarbamoyl]phenyl]thiophene-2-carboxamide
CID 9278900
N-(4-hydroxy-2-methylbutyl)-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide
CID 66106883
N-ethyl-N-[(3-nitrophenyl)methyl]-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide
CID 38603492
N-[(3-hydroxyoxolan-3-yl)methyl]-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide
CID 103849254
N-[2-methyl-3-(methylcarbamoyl)phenyl]-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide
CID 55660763
N-(1-phenylbutyl)-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide
CID 46533696

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-nitroanilino)ethyl]-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide?
The IUPAC name of N-[2-(2-nitroanilino)ethyl]-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide (CID 46655745) is N-[2-(2-nitroanilino)ethyl]-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide.
What is the SMILES notation for N-[2-(2-nitroanilino)ethyl]-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide?
The canonical SMILES for N-[2-(2-nitroanilino)ethyl]-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide is O=C(NCCNc1ccccc1[N+](=O)[O-])c1cc2c(nc3sccn32)s1.
What is the InChIKey of N-[2-(2-nitroanilino)ethyl]-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide?
The InChIKey is ZQFOWLMNWAUWBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5O3S2/c22-14(13-9-12-15(26-13)19-16-20(12)7-8-25-16)18-6-5-17-10-3-1-2-4-11(10)21(23)24/h1-4,7-9,17H,5-6H2,(H,18,22).
What are the key properties of N-[2-(2-nitroanilino)ethyl]-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide?
N-[2-(2-nitroanilino)ethyl]-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide has a molecular weight of 387.45 g/mol, XLogP of 3.36, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-nitroanilino)ethyl]-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide is sourced from PubChem (CID 46655745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).