N-(2-thiophen-2-ylethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine

C15H15N3S2 — CID 727593

IUPACN-(2-thiophen-2-ylethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
SMILESc1csc(CCNc2ncnc3sc4c(c23)CCC4)c1
InChIInChI=1S/C15H15N3S2/c1-4-11-12(5-1)20-15-13(11)14(17-9-18-15)16-7-6-10-3-2-8-19-10/h2-3,8-9H,1,4-7H2,(H,16,17,18)
InChIKeyREEVVLOFPWRATD-UHFFFAOYSA-N
MW301.44 g/mol
LogP3.90
Rot. Bonds4

About N-(2-thiophen-2-ylethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine

N-(2-thiophen-2-ylethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine (PubChem CID 727593) has the molecular formula C15H15N3S2 and a molecular weight of 301.44 g/mol. Its IUPAC name is N-(2-thiophen-2-ylethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine.

Molecular Properties

Compound NameN-(2-thiophen-2-ylethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
PubChem CID727593
Molecular FormulaC15H15N3S2
Molecular Weight301.44 g/mol
Exact Mass301.07
IUPAC NameN-(2-thiophen-2-ylethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
SMILESc1csc(CCNc2ncnc3sc4c(c23)CCC4)c1
InChIInChI=1S/C15H15N3S2/c1-4-11-12(5-1)20-15-13(11)14(17-9-18-15)16-7-6-10-3-2-8-19-10/h2-3,8-9H,1,4-7H2,(H,16,17,18)
InChIKeyREEVVLOFPWRATD-UHFFFAOYSA-N
XLogP3.90
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.44
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(2-thiophen-2-ylethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine with MolForge

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Related Compounds

4-N,4-N-dimethyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine
CID 57519811
N,N-diethyl-N'-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]propane-1,3-diamine
CID 1608673
N-benzylthieno[2,3-d]pyrimidin-4-amine
CID 2139597
4-Anilinothieno[2,3-d]pyrimidine
CID 2477685
5-methyl-N-[(1S)-1-phenylethyl]thieno[2,3-d]pyrimidin-4-amine
CID 10923591
7-Thia-9,11-diazatricyclo(6.4.0.0,2,6)dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 405801
4-Benzylsulfanylthieno[2,3-d]pyrimidine
CID 710987
N-(pyridin-2-ylmethyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-amine
CID 944383
2-Methyl-4-piperidin-1-yl-5-thiophen-2-ylthieno[2,3-d]pyrimidine
CID 2461526
N-[(2-fluorophenyl)methyl]-N-methylthieno[2,3-d]pyrimidin-4-amine
CID 2524595
N-benzyl-6-methylthieno[2,3-d]pyrimidin-4-amine hydrochloride
CID 2972450
N-cyclohexyl-6-methylthieno[2,3-d]pyrimidin-4-amine hydrochloride
CID 2973574

Frequently Asked Questions

What is the IUPAC name of N-(2-thiophen-2-ylethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine?
The IUPAC name of N-(2-thiophen-2-ylethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine (CID 727593) is N-(2-thiophen-2-ylethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine.
What is the SMILES notation for N-(2-thiophen-2-ylethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine?
The canonical SMILES for N-(2-thiophen-2-ylethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine is c1csc(CCNc2ncnc3sc4c(c23)CCC4)c1.
What is the InChIKey of N-(2-thiophen-2-ylethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine?
The InChIKey is REEVVLOFPWRATD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3S2/c1-4-11-12(5-1)20-15-13(11)14(17-9-18-15)16-7-6-10-3-2-8-19-10/h2-3,8-9H,1,4-7H2,(H,16,17,18).
What are the key properties of N-(2-thiophen-2-ylethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine?
N-(2-thiophen-2-ylethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine has a molecular weight of 301.44 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-thiophen-2-ylethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine is sourced from PubChem (CID 727593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).