4-(butylamino)-5-phenyl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one

C18H17N5OS — CID 101423204

IUPAC4-(butylamino)-5-phenyl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
SMILESCCCCNc1nc2c(sc3nccnc32)c(=O)n1-c1ccccc1
InChIInChI=1S/C18H17N5OS/c1-2-3-9-21-18-22-13-14-16(20-11-10-19-14)25-15(13)17(24)23(18)12-7-5-4-6-8-12/h4-8,10-11H,2-3,9H2,1H3,(H,21,22)
InChIKeyONEPZYRVUZVLFE-UHFFFAOYSA-N
MW351.44 g/mol
LogP3.60
Rot. Bonds5

About 4-(butylamino)-5-phenyl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one

4-(butylamino)-5-phenyl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one (PubChem CID 101423204) has the molecular formula C18H17N5OS and a molecular weight of 351.44 g/mol. Its IUPAC name is 4-(butylamino)-5-phenyl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one.

Molecular Properties

Compound Name4-(butylamino)-5-phenyl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
PubChem CID101423204
Molecular FormulaC18H17N5OS
Molecular Weight351.44 g/mol
Exact Mass351.12
IUPAC Name4-(butylamino)-5-phenyl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
SMILESCCCCNc1nc2c(sc3nccnc32)c(=O)n1-c1ccccc1
InChIInChI=1S/C18H17N5OS/c1-2-3-9-21-18-22-13-14-16(20-11-10-19-14)25-15(13)17(24)23(18)12-7-5-4-6-8-12/h4-8,10-11H,2-3,9H2,1H3,(H,21,22)
InChIKeyONEPZYRVUZVLFE-UHFFFAOYSA-N
XLogP3.60
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.44
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(butylamino)-5-phenyl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
The IUPAC name of 4-(butylamino)-5-phenyl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one (CID 101423204) is 4-(butylamino)-5-phenyl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one.
What is the SMILES notation for 4-(butylamino)-5-phenyl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
The canonical SMILES for 4-(butylamino)-5-phenyl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one is CCCCNc1nc2c(sc3nccnc32)c(=O)n1-c1ccccc1.
What is the InChIKey of 4-(butylamino)-5-phenyl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
The InChIKey is ONEPZYRVUZVLFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5OS/c1-2-3-9-21-18-22-13-14-16(20-11-10-19-14)25-15(13)17(24)23(18)12-7-5-4-6-8-12/h4-8,10-11H,2-3,9H2,1H3,(H,21,22).
What are the key properties of 4-(butylamino)-5-phenyl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
4-(butylamino)-5-phenyl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one has a molecular weight of 351.44 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(butylamino)-5-phenyl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one is sourced from PubChem (CID 101423204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).