5-(butylamino)-4-(3-chlorophenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

C20H23ClN4OS — CID 2012002

IUPAC5-(butylamino)-4-(3-chlorophenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESCCCCNc1nc2sc3c(c2c(=O)n1-c1cccc(Cl)c1)CCN(C)C3
InChIInChI=1S/C20H23ClN4OS/c1-3-4-9-22-20-23-18-17(15-8-10-24(2)12-16(15)27-18)19(26)25(20)14-7-5-6-13(21)11-14/h5-7,11H,3-4,8-10,12H2,1-2H3,(H,22,23)
InChIKeyYJZZHJOWLMDHPY-UHFFFAOYSA-N
MW402.95 g/mol
LogP4.30
Rot. Bonds5

About 5-(butylamino)-4-(3-chlorophenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

5-(butylamino)-4-(3-chlorophenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (PubChem CID 2012002) has the molecular formula C20H23ClN4OS and a molecular weight of 402.95 g/mol. Its IUPAC name is 5-(butylamino)-4-(3-chlorophenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.

Molecular Properties

Compound Name5-(butylamino)-4-(3-chlorophenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
PubChem CID2012002
Molecular FormulaC20H23ClN4OS
Molecular Weight402.95 g/mol
Exact Mass402.13
IUPAC Name5-(butylamino)-4-(3-chlorophenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESCCCCNc1nc2sc3c(c2c(=O)n1-c1cccc(Cl)c1)CCN(C)C3
InChIInChI=1S/C20H23ClN4OS/c1-3-4-9-22-20-23-18-17(15-8-10-24(2)12-16(15)27-18)19(26)25(20)14-7-5-6-13(21)11-14/h5-7,11H,3-4,8-10,12H2,1-2H3,(H,22,23)
InChIKeyYJZZHJOWLMDHPY-UHFFFAOYSA-N
XLogP4.30
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.95
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-(butylamino)-4-(3-chlorophenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(butylamino)-4-(3-chlorophenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The IUPAC name of 5-(butylamino)-4-(3-chlorophenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (CID 2012002) is 5-(butylamino)-4-(3-chlorophenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.
What is the SMILES notation for 5-(butylamino)-4-(3-chlorophenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The canonical SMILES for 5-(butylamino)-4-(3-chlorophenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is CCCCNc1nc2sc3c(c2c(=O)n1-c1cccc(Cl)c1)CCN(C)C3.
What is the InChIKey of 5-(butylamino)-4-(3-chlorophenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The InChIKey is YJZZHJOWLMDHPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN4OS/c1-3-4-9-22-20-23-18-17(15-8-10-24(2)12-16(15)27-18)19(26)25(20)14-7-5-6-13(21)11-14/h5-7,11H,3-4,8-10,12H2,1-2H3,(H,22,23).
What are the key properties of 5-(butylamino)-4-(3-chlorophenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
5-(butylamino)-4-(3-chlorophenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one has a molecular weight of 402.95 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(butylamino)-4-(3-chlorophenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is sourced from PubChem (CID 2012002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).