N-(furan-2-ylmethyl)-3,11,12-trimethyl-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine

C15H15N5OS — CID 87057213

IUPACN-(furan-2-ylmethyl)-3,11,12-trimethyl-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine
SMILESCc1nnc2sc3c(NCc4ccco4)nn(C)c3c2c1C
InChIInChI=1S/C15H15N5OS/c1-8-9(2)17-18-15-11(8)12-13(22-15)14(19-20(12)3)16-7-10-5-4-6-21-10/h4-6H,7H2,1-3H3,(H,16,19)
InChIKeyFQBQMQODLBWMKO-UHFFFAOYSA-N
MW313.39 g/mol
LogP3.40
Rot. Bonds3

About N-(furan-2-ylmethyl)-3,11,12-trimethyl-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine

N-(furan-2-ylmethyl)-3,11,12-trimethyl-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine (PubChem CID 87057213) has the molecular formula C15H15N5OS and a molecular weight of 313.39 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-3,11,12-trimethyl-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-3,11,12-trimethyl-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine
PubChem CID87057213
Molecular FormulaC15H15N5OS
Molecular Weight313.39 g/mol
Exact Mass313.10
IUPAC NameN-(furan-2-ylmethyl)-3,11,12-trimethyl-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine
SMILESCc1nnc2sc3c(NCc4ccco4)nn(C)c3c2c1C
InChIInChI=1S/C15H15N5OS/c1-8-9(2)17-18-15-11(8)12-13(22-15)14(19-20(12)3)16-7-10-5-4-6-21-10/h4-6H,7H2,1-3H3,(H,16,19)
InChIKeyFQBQMQODLBWMKO-UHFFFAOYSA-N
XLogP3.40
TPSA68.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.39
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(furan-2-ylmethyl)-3,11,12-trimethyl-7-thia-3,4,9,10-tetrazatricyclo[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)-3,11,12-trimethyl-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine?
The IUPAC name of N-(furan-2-ylmethyl)-3,11,12-trimethyl-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine (CID 87057213) is N-(furan-2-ylmethyl)-3,11,12-trimethyl-7-thia-3,4,9,10-tetrazatricyclo[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)-3,11,12-trimethyl-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine?
The canonical SMILES for N-(furan-2-ylmethyl)-3,11,12-trimethyl-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine is Cc1nnc2sc3c(NCc4ccco4)nn(C)c3c2c1C.
What is the InChIKey of N-(furan-2-ylmethyl)-3,11,12-trimethyl-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine?
The InChIKey is FQBQMQODLBWMKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5OS/c1-8-9(2)17-18-15-11(8)12-13(22-15)14(19-20(12)3)16-7-10-5-4-6-21-10/h4-6H,7H2,1-3H3,(H,16,19).
What are the key properties of N-(furan-2-ylmethyl)-3,11,12-trimethyl-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine?
N-(furan-2-ylmethyl)-3,11,12-trimethyl-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine has a molecular weight of 313.39 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-3,11,12-trimethyl-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine is sourced from PubChem (CID 87057213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).