12-chloro-4-propan-2-yl-11-thiophen-2-yl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene

C16H13ClN4S — CID 58034697

IUPAC12-chloro-4-propan-2-yl-11-thiophen-2-yl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene
SMILESCC(C)c1cc2ncc3cc(-c4cccs4)c(Cl)nc3n2n1
InChIInChI=1S/C16H13ClN4S/c1-9(2)12-7-14-18-8-10-6-11(13-4-3-5-22-13)15(17)19-16(10)21(14)20-12/h3-9H,1-2H3
InChIKeyQEFYTQZFFMEFTO-UHFFFAOYSA-N
MW328.83 g/mol
LogP4.78
Rot. Bonds2

About 12-chloro-4-propan-2-yl-11-thiophen-2-yl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene

12-chloro-4-propan-2-yl-11-thiophen-2-yl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene (PubChem CID 58034697) has the molecular formula C16H13ClN4S and a molecular weight of 328.83 g/mol. Its IUPAC name is 12-chloro-4-propan-2-yl-11-thiophen-2-yl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene.

Molecular Properties

Compound Name12-chloro-4-propan-2-yl-11-thiophen-2-yl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene
PubChem CID58034697
Molecular FormulaC16H13ClN4S
Molecular Weight328.83 g/mol
Exact Mass328.05
IUPAC Name12-chloro-4-propan-2-yl-11-thiophen-2-yl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene
SMILESCC(C)c1cc2ncc3cc(-c4cccs4)c(Cl)nc3n2n1
InChIInChI=1S/C16H13ClN4S/c1-9(2)12-7-14-18-8-10-6-11(13-4-3-5-22-13)15(17)19-16(10)21(14)20-12/h3-9H,1-2H3
InChIKeyQEFYTQZFFMEFTO-UHFFFAOYSA-N
XLogP4.78
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.83
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 12-chloro-4-propan-2-yl-11-thiophen-2-yl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-chloro-4-propan-2-yl-11-thiophen-2-yl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene?
The IUPAC name of 12-chloro-4-propan-2-yl-11-thiophen-2-yl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene (CID 58034697) is 12-chloro-4-propan-2-yl-11-thiophen-2-yl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene.
What is the SMILES notation for 12-chloro-4-propan-2-yl-11-thiophen-2-yl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene?
The canonical SMILES for 12-chloro-4-propan-2-yl-11-thiophen-2-yl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene is CC(C)c1cc2ncc3cc(-c4cccs4)c(Cl)nc3n2n1.
What is the InChIKey of 12-chloro-4-propan-2-yl-11-thiophen-2-yl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene?
The InChIKey is QEFYTQZFFMEFTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN4S/c1-9(2)12-7-14-18-8-10-6-11(13-4-3-5-22-13)15(17)19-16(10)21(14)20-12/h3-9H,1-2H3.
What are the key properties of 12-chloro-4-propan-2-yl-11-thiophen-2-yl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene?
12-chloro-4-propan-2-yl-11-thiophen-2-yl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene has a molecular weight of 328.83 g/mol, XLogP of 4.78, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-chloro-4-propan-2-yl-11-thiophen-2-yl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene is sourced from PubChem (CID 58034697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).