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

C17H14N4O3S2 — CID 38603492

IUPACN-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
SMILESCCN(Cc1cccc([N+](=O)[O-])c1)C(=O)c1cc2c(nc3sccn32)s1
InChIInChI=1S/C17H14N4O3S2/c1-2-19(10-11-4-3-5-12(8-11)21(23)24)16(22)14-9-13-15(26-14)18-17-20(13)6-7-25-17/h3-9H,2,10H2,1H3
InChIKeyXMXYEKNULOHYHW-UHFFFAOYSA-N
MW386.46 g/mol
LogP4.18
Rot. Bonds5

About 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

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 (PubChem CID 38603492) has the molecular formula C17H14N4O3S2 and a molecular weight of 386.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-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
PubChem CID38603492
Molecular FormulaC17H14N4O3S2
Molecular Weight386.46 g/mol
Exact Mass386.05
IUPAC NameN-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
SMILESCCN(Cc1cccc([N+](=O)[O-])c1)C(=O)c1cc2c(nc3sccn32)s1
InChIInChI=1S/C17H14N4O3S2/c1-2-19(10-11-4-3-5-12(8-11)21(23)24)16(22)14-9-13-15(26-14)18-17-20(13)6-7-25-17/h3-9H,2,10H2,1H3
InChIKeyXMXYEKNULOHYHW-UHFFFAOYSA-N
XLogP4.18
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 54.18
H-Bond Donors ≤ 50
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 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-ethyl-N-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide
CID 31339187
N-(2-hydroxyethyl)-N-propyl-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide
CID 60656085
5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxylate
CID 7063408
N-[(2-chlorophenyl)methyl]-N-methyl-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide
CID 40656205
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
N-ethyl-N-[(3-nitrophenyl)methyl]-2-oxo-1H-pyridine-3-carboxamide
CID 38603487
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,N-diethyl-4-[(3-nitrophenyl)methyl]benzamide
CID 142891853
butyl 5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxylate
CID 112727930
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-butan-2-yl-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide
CID 43019601

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN(Cc1cccc([N+](=O)[O-])c1)C(=O)c1cc2c(nc3sccn32)s1.
What is the InChIKey of 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?
The InChIKey is XMXYEKNULOHYHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O3S2/c1-2-19(10-11-4-3-5-12(8-11)21(23)24)16(22)14-9-13-15(26-14)18-17-20(13)6-7-25-17/h3-9H,2,10H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 386.46 g/mol, XLogP of 4.18, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 38603492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).