N-(furan-2-ylmethyl)-14-methyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-7-amine

C17H17N5OS — CID 665391

IUPACN-(furan-2-ylmethyl)-14-methyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-7-amine
SMILESCC1CCc2sc3nc(NCc4ccco4)n4ncnc4c3c2C1
InChIInChI=1S/C17H17N5OS/c1-10-4-5-13-12(7-10)14-15-19-9-20-22(15)17(21-16(14)24-13)18-8-11-3-2-6-23-11/h2-3,6,9-10H,4-5,7-8H2,1H3,(H,18,21)
InChIKeySQMBFCXUMRMJDT-UHFFFAOYSA-N
MW339.42 g/mol
LogP3.67
Rot. Bonds3

About N-(furan-2-ylmethyl)-14-methyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-7-amine

N-(furan-2-ylmethyl)-14-methyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-7-amine (PubChem CID 665391) has the molecular formula C17H17N5OS and a molecular weight of 339.42 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-14-methyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-7-amine.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-14-methyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-7-amine
PubChem CID665391
Molecular FormulaC17H17N5OS
Molecular Weight339.42 g/mol
Exact Mass339.12
IUPAC NameN-(furan-2-ylmethyl)-14-methyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-7-amine
SMILESCC1CCc2sc3nc(NCc4ccco4)n4ncnc4c3c2C1
InChIInChI=1S/C17H17N5OS/c1-10-4-5-13-12(7-10)14-15-19-9-20-22(15)17(21-16(14)24-13)18-8-11-3-2-6-23-11/h2-3,6,9-10H,4-5,7-8H2,1H3,(H,18,21)
InChIKeySQMBFCXUMRMJDT-UHFFFAOYSA-N
XLogP3.67
TPSA68.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(furan-2-ylmethyl)-14-methyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-7-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-14-methyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-7-amine?
The IUPAC name of N-(furan-2-ylmethyl)-14-methyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-7-amine (CID 665391) is N-(furan-2-ylmethyl)-14-methyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-7-amine.
What is the SMILES notation for N-(furan-2-ylmethyl)-14-methyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-7-amine?
The canonical SMILES for N-(furan-2-ylmethyl)-14-methyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-7-amine is CC1CCc2sc3nc(NCc4ccco4)n4ncnc4c3c2C1.
What is the InChIKey of N-(furan-2-ylmethyl)-14-methyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-7-amine?
The InChIKey is SQMBFCXUMRMJDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5OS/c1-10-4-5-13-12(7-10)14-15-19-9-20-22(15)17(21-16(14)24-13)18-8-11-3-2-6-23-11/h2-3,6,9-10H,4-5,7-8H2,1H3,(H,18,21).
What are the key properties of N-(furan-2-ylmethyl)-14-methyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-7-amine?
N-(furan-2-ylmethyl)-14-methyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-7-amine has a molecular weight of 339.42 g/mol, XLogP of 3.67, 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)-14-methyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-7-amine is sourced from PubChem (CID 665391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).