2-[5-(furan-2-ylmethylamino)-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-3-yl]ethanol

C17H18N4O2S — CID 89452680

IUPAC2-[5-(furan-2-ylmethylamino)-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-3-yl]ethanol
SMILESCc1cc(C)c2c(n1)sc1c(NCc3ccco3)nn(CCO)c12
InChIInChI=1S/C17H18N4O2S/c1-10-8-11(2)19-17-13(10)14-15(24-17)16(20-21(14)5-6-22)18-9-12-4-3-7-23-12/h3-4,7-8,22H,5-6,9H2,1-2H3,(H,18,20)
InChIKeyFRCPHRDOALKPET-UHFFFAOYSA-N
MW342.42 g/mol
LogP3.46
Rot. Bonds5

About 2-[5-(furan-2-ylmethylamino)-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-3-yl]ethanol

2-[5-(furan-2-ylmethylamino)-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-3-yl]ethanol (PubChem CID 89452680) has the molecular formula C17H18N4O2S and a molecular weight of 342.42 g/mol. Its IUPAC name is 2-[5-(furan-2-ylmethylamino)-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-3-yl]ethanol.

Molecular Properties

Compound Name2-[5-(furan-2-ylmethylamino)-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-3-yl]ethanol
PubChem CID89452680
Molecular FormulaC17H18N4O2S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC Name2-[5-(furan-2-ylmethylamino)-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-3-yl]ethanol
SMILESCc1cc(C)c2c(n1)sc1c(NCc3ccco3)nn(CCO)c12
InChIInChI=1S/C17H18N4O2S/c1-10-8-11(2)19-17-13(10)14-15(24-17)16(20-21(14)5-6-22)18-9-12-4-3-7-23-12/h3-4,7-8,22H,5-6,9H2,1-2H3,(H,18,20)
InChIKeyFRCPHRDOALKPET-UHFFFAOYSA-N
XLogP3.46
TPSA76.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[5-(furan-2-ylmethylamino)-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-3-yl]ethanol with MolForge

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Launch Full Analysis

Related Compounds

11-chloro-N-(furan-2-ylmethyl)-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine
CID 89452242
10,12-dimethyl-N-[[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]-3-propyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine
CID 161463520
3,10,12-trimethyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine
CID 89452604
3,10,12-trimethyl-N-[(5-methyl-3H-pyrrol-4-yl)methyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine
CID 149300316
3,10,12-trimethyl-N-(3-methylbutyl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine
CID 71516709
3-(11,13-dimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)-N-(furan-2-ylmethyl)benzamide
CID 22585584
ethane;N-(furan-2-ylmethyl)-12-methyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine
CID 144555897
N-(furan-2-ylmethyl)-4,7-dimethyl-1,3-benzothiazol-2-amine
CID 71300260
N-(furan-2-ylmethyl)-2-[(furan-2-ylmethylamino)methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
CID 2371805
12-ethyl-4-(furan-2-yl)-N-(furan-2-ylmethyl)-11-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine
CID 39308130
2-ethyl-N-(furan-2-ylmethyl)-5-methylpyrazol-3-amine
CID 122168955
N-(furan-2-ylmethyl)-1,3-dimethylpyrazolo[3,4-d]pyrimidin-4-amine
CID 110431893

Frequently Asked Questions

What is the IUPAC name of 2-[5-(furan-2-ylmethylamino)-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-3-yl]ethanol?
The IUPAC name of 2-[5-(furan-2-ylmethylamino)-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-3-yl]ethanol (CID 89452680) is 2-[5-(furan-2-ylmethylamino)-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-3-yl]ethanol.
What is the SMILES notation for 2-[5-(furan-2-ylmethylamino)-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-3-yl]ethanol?
The canonical SMILES for 2-[5-(furan-2-ylmethylamino)-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-3-yl]ethanol is Cc1cc(C)c2c(n1)sc1c(NCc3ccco3)nn(CCO)c12.
What is the InChIKey of 2-[5-(furan-2-ylmethylamino)-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-3-yl]ethanol?
The InChIKey is FRCPHRDOALKPET-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2S/c1-10-8-11(2)19-17-13(10)14-15(24-17)16(20-21(14)5-6-22)18-9-12-4-3-7-23-12/h3-4,7-8,22H,5-6,9H2,1-2H3,(H,18,20).
What are the key properties of 2-[5-(furan-2-ylmethylamino)-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-3-yl]ethanol?
2-[5-(furan-2-ylmethylamino)-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-3-yl]ethanol has a molecular weight of 342.42 g/mol, XLogP of 3.46, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(furan-2-ylmethylamino)-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-3-yl]ethanol is sourced from PubChem (CID 89452680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).