3-[5-(10-methoxy-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl)furan-2-yl]propan-1-ol

C16H15N3O3S — CID 59282997

IUPAC3-[5-(10-methoxy-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl)furan-2-yl]propan-1-ol
SMILESCOc1ccc2c(n1)sc1nc(-c3ccc(CCCO)o3)cn12
InChIInChI=1S/C16H15N3O3S/c1-21-14-7-5-12-15(18-14)23-16-17-11(9-19(12)16)13-6-4-10(22-13)3-2-8-20/h4-7,9,20H,2-3,8H2,1H3
InChIKeyHYBHTWGBXDWXPI-UHFFFAOYSA-N
MW329.38 g/mol
LogP3.14
Rot. Bonds5

About 3-[5-(10-methoxy-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl)furan-2-yl]propan-1-ol

3-[5-(10-methoxy-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl)furan-2-yl]propan-1-ol (PubChem CID 59282997) has the molecular formula C16H15N3O3S and a molecular weight of 329.38 g/mol. Its IUPAC name is 3-[5-(10-methoxy-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl)furan-2-yl]propan-1-ol.

Molecular Properties

Compound Name3-[5-(10-methoxy-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl)furan-2-yl]propan-1-ol
PubChem CID59282997
Molecular FormulaC16H15N3O3S
Molecular Weight329.38 g/mol
Exact Mass329.08
IUPAC Name3-[5-(10-methoxy-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl)furan-2-yl]propan-1-ol
SMILESCOc1ccc2c(n1)sc1nc(-c3ccc(CCCO)o3)cn12
InChIInChI=1S/C16H15N3O3S/c1-21-14-7-5-12-15(18-14)23-16-17-11(9-19(12)16)13-6-4-10(22-13)3-2-8-20/h4-7,9,20H,2-3,8H2,1H3
InChIKeyHYBHTWGBXDWXPI-UHFFFAOYSA-N
XLogP3.14
TPSA72.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[5-(10-methoxy-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl)furan-2-yl]propan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[5-(10-methoxy-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl)furan-2-yl]propan-1-ol?
The IUPAC name of 3-[5-(10-methoxy-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl)furan-2-yl]propan-1-ol (CID 59282997) is 3-[5-(10-methoxy-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl)furan-2-yl]propan-1-ol.
What is the SMILES notation for 3-[5-(10-methoxy-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl)furan-2-yl]propan-1-ol?
The canonical SMILES for 3-[5-(10-methoxy-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl)furan-2-yl]propan-1-ol is COc1ccc2c(n1)sc1nc(-c3ccc(CCCO)o3)cn12.
What is the InChIKey of 3-[5-(10-methoxy-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl)furan-2-yl]propan-1-ol?
The InChIKey is HYBHTWGBXDWXPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O3S/c1-21-14-7-5-12-15(18-14)23-16-17-11(9-19(12)16)13-6-4-10(22-13)3-2-8-20/h4-7,9,20H,2-3,8H2,1H3.
What are the key properties of 3-[5-(10-methoxy-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl)furan-2-yl]propan-1-ol?
3-[5-(10-methoxy-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl)furan-2-yl]propan-1-ol has a molecular weight of 329.38 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(10-methoxy-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl)furan-2-yl]propan-1-ol is sourced from PubChem (CID 59282997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).