2-[(11,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide

C18H16N6O4S2 — CID 3167624

IUPAC2-[(11,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide
SMILESCOc1ccc(NC(=O)CSc2nnc3c4c(C)c(C)sc4ncn23)c([N+](=O)[O-])c1
InChIInChI=1S/C18H16N6O4S2/c1-9-10(2)30-17-15(9)16-21-22-18(23(16)8-19-17)29-7-14(25)20-12-5-4-11(28-3)6-13(12)24(26)27/h4-6,8H,7H2,1-3H3,(H,20,25)
InChIKeyKSQJHKYNKQBZOR-UHFFFAOYSA-N
MW444.50 g/mol
LogP3.60
Rot. Bonds6

About 2-[(11,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide

2-[(11,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide (PubChem CID 3167624) has the molecular formula C18H16N6O4S2 and a molecular weight of 444.50 g/mol. Its IUPAC name is 2-[(11,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[(11,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide
PubChem CID3167624
Molecular FormulaC18H16N6O4S2
Molecular Weight444.50 g/mol
Exact Mass444.07
IUPAC Name2-[(11,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide
SMILESCOc1ccc(NC(=O)CSc2nnc3c4c(C)c(C)sc4ncn23)c([N+](=O)[O-])c1
InChIInChI=1S/C18H16N6O4S2/c1-9-10(2)30-17-15(9)16-21-22-18(23(16)8-19-17)29-7-14(25)20-12-5-4-11(28-3)6-13(12)24(26)27/h4-6,8H,7H2,1-3H3,(H,20,25)
InChIKeyKSQJHKYNKQBZOR-UHFFFAOYSA-N
XLogP3.60
TPSA124.55 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.50
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[(11,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide with MolForge

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Related Compounds

N-(2,5-dimethoxyphenyl)-2-[(11,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]acetamide
CID 1170328
2-[(11,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]-N-(4-ethoxyphenyl)acetamide
CID 1130243
2-[(11,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]-N-naphthalen-1-ylacetamide
CID 1077883
N-(4-bromophenyl)-2-[(11,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]acetamide
CID 1170318
N-(1,3-benzodioxol-5-yl)-2-[(11,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]acetamide
CID 1468384
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide
CID 21382931
2-[(11,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 3193216
N-(4-methoxy-2-nitrophenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4008251
2-[[5-[(2S)-2-hydroxypropyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide
CID 28947113
N-(4-methoxy-2-nitrophenyl)-2-pyridin-4-ylsulfanylacetamide
CID 2837465
N-(4-methoxy-2-nitrophenyl)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4817533
2-[(11,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
CID 3193220

Frequently Asked Questions

What is the IUPAC name of 2-[(11,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide?
The IUPAC name of 2-[(11,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide (CID 3167624) is 2-[(11,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide.
What is the SMILES notation for 2-[(11,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide?
The canonical SMILES for 2-[(11,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide is COc1ccc(NC(=O)CSc2nnc3c4c(C)c(C)sc4ncn23)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[(11,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide?
The InChIKey is KSQJHKYNKQBZOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6O4S2/c1-9-10(2)30-17-15(9)16-21-22-18(23(16)8-19-17)29-7-14(25)20-12-5-4-11(28-3)6-13(12)24(26)27/h4-6,8H,7H2,1-3H3,(H,20,25).
What are the key properties of 2-[(11,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide?
2-[(11,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide has a molecular weight of 444.50 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(11,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide is sourced from PubChem (CID 3167624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).