butyl 5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxylate

C12H12N2O2S2 — CID 112727930

IUPACbutyl 5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxylate
SMILESCCCCOC(=O)c1cc2c(nc3sccn32)s1
InChIInChI=1S/C12H12N2O2S2/c1-2-3-5-16-11(15)9-7-8-10(18-9)13-12-14(8)4-6-17-12/h4,6-7H,2-3,5H2,1H3
InChIKeyXGJPOMTUOMOMSR-UHFFFAOYSA-N
MW280.37 g/mol
LogP3.57
Rot. Bonds4

About butyl 5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxylate

butyl 5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxylate (PubChem CID 112727930) has the molecular formula C12H12N2O2S2 and a molecular weight of 280.37 g/mol. Its IUPAC name is butyl 5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxylate.

Molecular Properties

Compound Namebutyl 5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxylate
PubChem CID112727930
Molecular FormulaC12H12N2O2S2
Molecular Weight280.37 g/mol
Exact Mass280.03
IUPAC Namebutyl 5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxylate
SMILESCCCCOC(=O)c1cc2c(nc3sccn32)s1
InChIInChI=1S/C12H12N2O2S2/c1-2-3-5-16-11(15)9-7-8-10(18-9)13-12-14(8)4-6-17-12/h4,6-7H,2-3,5H2,1H3
InChIKeyXGJPOMTUOMOMSR-UHFFFAOYSA-N
XLogP3.57
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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
N-[(2R)-1-hydroxypropan-2-yl]-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide
CID 79031728
N-(4-methoxyphenyl)-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide
CID 32728329
N-(2-hydroxyethyl)-N-(2-methoxyethyl)-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide
CID 115902196
N-(2-methoxyethyl)-N-(2-methylpropyl)-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide
CID 32954662
N-cyclopentyloxy-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide
CID 83190261
ethyl 1-(5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carbonyl)piperidine-3-carboxylate
CID 51185674
methyl 5-[[5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carbonyl(methyl)amino]methyl]-2-methylfuran-3-carboxylate
CID 31713019
N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide
CID 103801249
N-(2,3-dihydroxypropyl)-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide
CID 66176418
N-[1-(2,4-dimethoxyphenyl)ethyl]-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide
CID 134053751
N-(pyridin-4-ylmethyl)-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide
CID 17408123

Frequently Asked Questions

What is the IUPAC name of butyl 5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxylate?
The IUPAC name of butyl 5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxylate (CID 112727930) is butyl 5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxylate.
What is the SMILES notation for butyl 5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxylate?
The canonical SMILES for butyl 5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxylate is CCCCOC(=O)c1cc2c(nc3sccn32)s1.
What is the InChIKey of butyl 5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxylate?
The InChIKey is XGJPOMTUOMOMSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2S2/c1-2-3-5-16-11(15)9-7-8-10(18-9)13-12-14(8)4-6-17-12/h4,6-7H,2-3,5H2,1H3.
What are the key properties of butyl 5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxylate?
butyl 5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxylate has a molecular weight of 280.37 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxylate is sourced from PubChem (CID 112727930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).