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

C18H20N4O2S — CID 89452551

IUPACN-(furan-2-ylmethyl)-3-(2-methoxyethyl)-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine
SMILESCOCCn1nc(NCc2ccco2)c2sc3nc(C)cc(C)c3c21
InChIInChI=1S/C18H20N4O2S/c1-11-9-12(2)20-18-14(11)15-16(25-18)17(21-22(15)6-8-23-3)19-10-13-5-4-7-24-13/h4-5,7,9H,6,8,10H2,1-3H3,(H,19,21)
InChIKeyPSDBSFQUZMHGQJ-UHFFFAOYSA-N
MW356.45 g/mol
LogP4.11
Rot. Bonds6

About N-(furan-2-ylmethyl)-3-(2-methoxyethyl)-10,12-dimethyl-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)-3-(2-methoxyethyl)-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine (PubChem CID 89452551) has the molecular formula C18H20N4O2S and a molecular weight of 356.45 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-3-(2-methoxyethyl)-10,12-dimethyl-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)-3-(2-methoxyethyl)-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine
PubChem CID89452551
Molecular FormulaC18H20N4O2S
Molecular Weight356.45 g/mol
Exact Mass356.13
IUPAC NameN-(furan-2-ylmethyl)-3-(2-methoxyethyl)-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine
SMILESCOCCn1nc(NCc2ccco2)c2sc3nc(C)cc(C)c3c21
InChIInChI=1S/C18H20N4O2S/c1-11-9-12(2)20-18-14(11)15-16(25-18)17(21-22(15)6-8-23-3)19-10-13-5-4-7-24-13/h4-5,7,9H,6,8,10H2,1-3H3,(H,19,21)
InChIKeyPSDBSFQUZMHGQJ-UHFFFAOYSA-N
XLogP4.11
TPSA65.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(furan-2-ylmethyl)-3-(2-methoxyethyl)-10,12-dimethyl-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)-3-(2-methoxyethyl)-10,12-dimethyl-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)-3-(2-methoxyethyl)-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine (CID 89452551) is N-(furan-2-ylmethyl)-3-(2-methoxyethyl)-10,12-dimethyl-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)-3-(2-methoxyethyl)-10,12-dimethyl-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)-3-(2-methoxyethyl)-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine is COCCn1nc(NCc2ccco2)c2sc3nc(C)cc(C)c3c21.
What is the InChIKey of N-(furan-2-ylmethyl)-3-(2-methoxyethyl)-10,12-dimethyl-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 PSDBSFQUZMHGQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2S/c1-11-9-12(2)20-18-14(11)15-16(25-18)17(21-22(15)6-8-23-3)19-10-13-5-4-7-24-13/h4-5,7,9H,6,8,10H2,1-3H3,(H,19,21).
What are the key properties of N-(furan-2-ylmethyl)-3-(2-methoxyethyl)-10,12-dimethyl-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)-3-(2-methoxyethyl)-10,12-dimethyl-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 356.45 g/mol, XLogP of 4.11, 6 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-(2-methoxyethyl)-10,12-dimethyl-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 89452551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).