13-butylsulfanyl-5-methoxy-11,12,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,12,14,16-heptaene

C19H21N3OS — CID 11151957

IUPAC13-butylsulfanyl-5-methoxy-11,12,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,12,14,16-heptaene
SMILESCCCCSc1ccc2nc3c(n2n1)CCc1cc(OC)ccc1-3
InChIInChI=1S/C19H21N3OS/c1-3-4-11-24-18-10-9-17-20-19-15-7-6-14(23-2)12-13(15)5-8-16(19)22(17)21-18/h6-7,9-10,12H,3-5,8,11H2,1-2H3
InChIKeyRSAJLIIQBSZNTQ-UHFFFAOYSA-N
MW339.46 g/mol
LogP4.40
Rot. Bonds5

About 13-butylsulfanyl-5-methoxy-11,12,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,12,14,16-heptaene

13-butylsulfanyl-5-methoxy-11,12,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,12,14,16-heptaene (PubChem CID 11151957) has the molecular formula C19H21N3OS and a molecular weight of 339.46 g/mol. Its IUPAC name is 13-butylsulfanyl-5-methoxy-11,12,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,12,14,16-heptaene.

Molecular Properties

Compound Name13-butylsulfanyl-5-methoxy-11,12,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,12,14,16-heptaene
PubChem CID11151957
Molecular FormulaC19H21N3OS
Molecular Weight339.46 g/mol
Exact Mass339.14
IUPAC Name13-butylsulfanyl-5-methoxy-11,12,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,12,14,16-heptaene
SMILESCCCCSc1ccc2nc3c(n2n1)CCc1cc(OC)ccc1-3
InChIInChI=1S/C19H21N3OS/c1-3-4-11-24-18-10-9-17-20-19-15-7-6-14(23-2)12-13(15)5-8-16(19)22(17)21-18/h6-7,9-10,12H,3-5,8,11H2,1-2H3
InChIKeyRSAJLIIQBSZNTQ-UHFFFAOYSA-N
XLogP4.40
TPSA39.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 13-butylsulfanyl-5-methoxy-11,12,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,12,14,16-heptaene with MolForge

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

Launch Full Analysis

Related Compounds

13-(cyclopropylmethoxy)-5-methoxy-11,12,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,12,14,16-heptaene
CID 11232473
4-methoxy-13-methyl-14-thia-11,12,16-triazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2(7),3,5,12,15-hexaene
CID 107646500
ethane;7-methoxy-2-methyl-4,5-dihydrobenzo[g]indazole
CID 143217654
2-butylsulfanyl-7-(1,3-dimethylpyrazol-4-yl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine
CID 135300375
5-methoxy-15-methyl-11,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,12,14,16-heptaen-13-amine
CID 115910833
1-(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)propan-1-amine
CID 61336437
8-methoxy-N-propyl-5,6-dihydrobenzo[h]cinnolin-3-amine
CID 62783867
CID 11420730
CID 11420730
7-methoxy-2-phenyl-4,5-dihydrobenzo[g]indazole
CID 11608814
2-butylsulfanyl-5-(4-methoxyphenyl)-7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 135300341
N-(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)decanamide
CID 2727896
cobalt(2+);7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-amine
CID 71595556

Frequently Asked Questions

What is the IUPAC name of 13-butylsulfanyl-5-methoxy-11,12,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,12,14,16-heptaene?
The IUPAC name of 13-butylsulfanyl-5-methoxy-11,12,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,12,14,16-heptaene (CID 11151957) is 13-butylsulfanyl-5-methoxy-11,12,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,12,14,16-heptaene.
What is the SMILES notation for 13-butylsulfanyl-5-methoxy-11,12,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,12,14,16-heptaene?
The canonical SMILES for 13-butylsulfanyl-5-methoxy-11,12,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,12,14,16-heptaene is CCCCSc1ccc2nc3c(n2n1)CCc1cc(OC)ccc1-3.
What is the InChIKey of 13-butylsulfanyl-5-methoxy-11,12,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,12,14,16-heptaene?
The InChIKey is RSAJLIIQBSZNTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3OS/c1-3-4-11-24-18-10-9-17-20-19-15-7-6-14(23-2)12-13(15)5-8-16(19)22(17)21-18/h6-7,9-10,12H,3-5,8,11H2,1-2H3.
What are the key properties of 13-butylsulfanyl-5-methoxy-11,12,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,12,14,16-heptaene?
13-butylsulfanyl-5-methoxy-11,12,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,12,14,16-heptaene has a molecular weight of 339.46 g/mol, XLogP of 4.40, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13-butylsulfanyl-5-methoxy-11,12,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,12,14,16-heptaene is sourced from PubChem (CID 11151957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).