12-ethyl-11-methyl-4-[(2-nitrophenoxy)methyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene

C17H15N5O3S — CID 19573373

IUPAC12-ethyl-11-methyl-4-[(2-nitrophenoxy)methyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESCCc1c(C)sc2ncn3nc(COc4ccccc4[N+](=O)[O-])nc3c12
InChIInChI=1S/C17H15N5O3S/c1-3-11-10(2)26-17-15(11)16-19-14(20-21(16)9-18-17)8-25-13-7-5-4-6-12(13)22(23)24/h4-7,9H,3,8H2,1-2H3
InChIKeyAXTYQLCVWOMJMU-UHFFFAOYSA-N
MW369.41 g/mol
LogP3.70
Rot. Bonds5

About 12-ethyl-11-methyl-4-[(2-nitrophenoxy)methyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene

12-ethyl-11-methyl-4-[(2-nitrophenoxy)methyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (PubChem CID 19573373) has the molecular formula C17H15N5O3S and a molecular weight of 369.41 g/mol. Its IUPAC name is 12-ethyl-11-methyl-4-[(2-nitrophenoxy)methyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.

Molecular Properties

Compound Name12-ethyl-11-methyl-4-[(2-nitrophenoxy)methyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
PubChem CID19573373
Molecular FormulaC17H15N5O3S
Molecular Weight369.41 g/mol
Exact Mass369.09
IUPAC Name12-ethyl-11-methyl-4-[(2-nitrophenoxy)methyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESCCc1c(C)sc2ncn3nc(COc4ccccc4[N+](=O)[O-])nc3c12
InChIInChI=1S/C17H15N5O3S/c1-3-11-10(2)26-17-15(11)16-19-14(20-21(16)9-18-17)8-25-13-7-5-4-6-12(13)22(23)24/h4-7,9H,3,8H2,1-2H3
InChIKeyAXTYQLCVWOMJMU-UHFFFAOYSA-N
XLogP3.70
TPSA95.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.41
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 12-ethyl-11-methyl-4-[(2-nitrophenoxy)methyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene 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

15-[(2-nitrophenoxy)methyl]-9-thia-11,13,14,16-tetrazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),11,14,16-pentaene
CID 19573399
10-methyl-4-[(2-nitrophenoxy)methyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 19571491
6-methyl-2-[(2-nitrophenoxy)methyl]pyrimidin-4-amine
CID 80654595
4-[(3-methoxyphenoxy)methyl]-11-methyl-12-phenyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 19573304
N,N-diethyl-12-methyl-4-(2-nitrophenyl)-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxamide
CID 19580650
11,13-dimethyl-4-[5-[(2-nitrophenoxy)methyl]furan-2-yl]-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene
CID 19589227
[6-methyl-2-[(2-nitrophenoxy)methyl]pyrimidin-4-yl]hydrazine
CID 80656024
(13R)-13-tert-butyl-4-[(2-methylphenoxy)methyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 2026256
15-[(2,6-dimethylphenoxy)methyl]-9-thia-11,13,14,16-tetrazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),11,14,16-pentaene
CID 3721134
15-[(4-methylphenoxy)methyl]-9-thia-11,13,14,16-tetrazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),11,14,16-pentaene
CID 1149370
11,12-dimethyl-4-[5-[(4-nitrophenoxy)methyl]furan-2-yl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 17021495
4-[(2,3-dimethylphenoxy)methyl]-12,12,14,14-tetramethyl-10-thia-3,5,6,8-tetraza-13-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 6961635

Frequently Asked Questions

What is the IUPAC name of 12-ethyl-11-methyl-4-[(2-nitrophenoxy)methyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The IUPAC name of 12-ethyl-11-methyl-4-[(2-nitrophenoxy)methyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (CID 19573373) is 12-ethyl-11-methyl-4-[(2-nitrophenoxy)methyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.
What is the SMILES notation for 12-ethyl-11-methyl-4-[(2-nitrophenoxy)methyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The canonical SMILES for 12-ethyl-11-methyl-4-[(2-nitrophenoxy)methyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is CCc1c(C)sc2ncn3nc(COc4ccccc4[N+](=O)[O-])nc3c12.
What is the InChIKey of 12-ethyl-11-methyl-4-[(2-nitrophenoxy)methyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The InChIKey is AXTYQLCVWOMJMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O3S/c1-3-11-10(2)26-17-15(11)16-19-14(20-21(16)9-18-17)8-25-13-7-5-4-6-12(13)22(23)24/h4-7,9H,3,8H2,1-2H3.
What are the key properties of 12-ethyl-11-methyl-4-[(2-nitrophenoxy)methyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
12-ethyl-11-methyl-4-[(2-nitrophenoxy)methyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene has a molecular weight of 369.41 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 12-ethyl-11-methyl-4-[(2-nitrophenoxy)methyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is sourced from PubChem (CID 19573373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).