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

C15H13ClN4OS — CID 89452249

IUPAC11-chloro-N-(furan-2-ylmethyl)-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine
SMILESCc1nc2sc3c(NCc4ccco4)n[nH]c3c2c(C)c1Cl
InChIInChI=1S/C15H13ClN4OS/c1-7-10-12-13(22-15(10)18-8(2)11(7)16)14(20-19-12)17-6-9-4-3-5-21-9/h3-5H,6H2,1-2H3,(H2,17,19,20)
InChIKeyWABMFLFYJDPFRS-UHFFFAOYSA-N
MW332.82 g/mol
LogP4.65
Rot. Bonds3

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

11-chloro-N-(furan-2-ylmethyl)-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine (PubChem CID 89452249) has the molecular formula C15H13ClN4OS and a molecular weight of 332.82 g/mol. Its IUPAC name is 11-chloro-N-(furan-2-ylmethyl)-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine.

Molecular Properties

Compound Name11-chloro-N-(furan-2-ylmethyl)-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine
PubChem CID89452249
Molecular FormulaC15H13ClN4OS
Molecular Weight332.82 g/mol
Exact Mass332.05
IUPAC Name11-chloro-N-(furan-2-ylmethyl)-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine
SMILESCc1nc2sc3c(NCc4ccco4)n[nH]c3c2c(C)c1Cl
InChIInChI=1S/C15H13ClN4OS/c1-7-10-12-13(22-15(10)18-8(2)11(7)16)14(20-19-12)17-6-9-4-3-5-21-9/h3-5H,6H2,1-2H3,(H2,17,19,20)
InChIKeyWABMFLFYJDPFRS-UHFFFAOYSA-N
XLogP4.65
TPSA66.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.82
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 11-chloro-N-(furan-2-ylmethyl)-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine?
The IUPAC name of 11-chloro-N-(furan-2-ylmethyl)-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine (CID 89452249) is 11-chloro-N-(furan-2-ylmethyl)-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine.
What is the SMILES notation for 11-chloro-N-(furan-2-ylmethyl)-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine?
The canonical SMILES for 11-chloro-N-(furan-2-ylmethyl)-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine is Cc1nc2sc3c(NCc4ccco4)n[nH]c3c2c(C)c1Cl.
What is the InChIKey of 11-chloro-N-(furan-2-ylmethyl)-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine?
The InChIKey is WABMFLFYJDPFRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN4OS/c1-7-10-12-13(22-15(10)18-8(2)11(7)16)14(20-19-12)17-6-9-4-3-5-21-9/h3-5H,6H2,1-2H3,(H2,17,19,20).
What are the key properties of 11-chloro-N-(furan-2-ylmethyl)-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine?
11-chloro-N-(furan-2-ylmethyl)-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine has a molecular weight of 332.82 g/mol, XLogP of 4.65, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-chloro-N-(furan-2-ylmethyl)-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine is sourced from PubChem (CID 89452249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).