N-(furan-2-ylmethyl)-10-methyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine

C14H12N4OS — CID 89452202

IUPACN-(furan-2-ylmethyl)-10-methyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine
SMILESCc1ccc2c(n1)sc1c(NCc3ccco3)n[nH]c12
InChIInChI=1S/C14H12N4OS/c1-8-4-5-10-11-12(20-14(10)16-8)13(18-17-11)15-7-9-3-2-6-19-9/h2-6H,7H2,1H3,(H2,15,17,18)
InChIKeyNOZVXNIVSOMFRB-UHFFFAOYSA-N
MW284.34 g/mol
LogP3.69
Rot. Bonds3

About N-(furan-2-ylmethyl)-10-methyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine

N-(furan-2-ylmethyl)-10-methyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine (PubChem CID 89452202) has the molecular formula C14H12N4OS and a molecular weight of 284.34 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-10-methyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-10-methyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine
PubChem CID89452202
Molecular FormulaC14H12N4OS
Molecular Weight284.34 g/mol
Exact Mass284.07
IUPAC NameN-(furan-2-ylmethyl)-10-methyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine
SMILESCc1ccc2c(n1)sc1c(NCc3ccco3)n[nH]c12
InChIInChI=1S/C14H12N4OS/c1-8-4-5-10-11-12(20-14(10)16-8)13(18-17-11)15-7-9-3-2-6-19-9/h2-6H,7H2,1H3,(H2,15,17,18)
InChIKeyNOZVXNIVSOMFRB-UHFFFAOYSA-N
XLogP3.69
TPSA66.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-(furan-2-ylmethyl)-10-methyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-10-methyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine?
The IUPAC name of N-(furan-2-ylmethyl)-10-methyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine (CID 89452202) is N-(furan-2-ylmethyl)-10-methyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine.
What is the SMILES notation for N-(furan-2-ylmethyl)-10-methyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine?
The canonical SMILES for N-(furan-2-ylmethyl)-10-methyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine is Cc1ccc2c(n1)sc1c(NCc3ccco3)n[nH]c12.
What is the InChIKey of N-(furan-2-ylmethyl)-10-methyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine?
The InChIKey is NOZVXNIVSOMFRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4OS/c1-8-4-5-10-11-12(20-14(10)16-8)13(18-17-11)15-7-9-3-2-6-19-9/h2-6H,7H2,1H3,(H2,15,17,18).
What are the key properties of N-(furan-2-ylmethyl)-10-methyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine?
N-(furan-2-ylmethyl)-10-methyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine has a molecular weight of 284.34 g/mol, XLogP of 3.69, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-10-methyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine is sourced from PubChem (CID 89452202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).