3-methyl-7,10,14-trioxa-23-thia-4,19,20-triazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2,4,15(22),16,18(21)-hexaene

C17H19N3O3S — CID 174172924

IUPAC3-methyl-7,10,14-trioxa-23-thia-4,19,20-triazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2,4,15(22),16,18(21)-hexaene
SMILESCc1nc2sc1-c1n[nH]c3ccc(cc13)OCCCOCCOC2
InChIInChI=1S/C17H19N3O3S/c1-11-17-16-13-9-12(3-4-14(13)19-20-16)23-6-2-5-21-7-8-22-10-15(18-11)24-17/h3-4,9H,2,5-8,10H2,1H3,(H,19,20)
InChIKeyHFWRLBWSSYRTTL-UHFFFAOYSA-N
MW345.42 g/mol
LogP3.31
Rot. Bonds

About 3-methyl-7,10,14-trioxa-23-thia-4,19,20-triazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2,4,15(22),16,18(21)-hexaene

3-methyl-7,10,14-trioxa-23-thia-4,19,20-triazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2,4,15(22),16,18(21)-hexaene (PubChem CID 174172924) has the molecular formula C17H19N3O3S and a molecular weight of 345.42 g/mol. Its IUPAC name is 3-methyl-7,10,14-trioxa-23-thia-4,19,20-triazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2,4,15(22),16,18(21)-hexaene.

Molecular Properties

Compound Name3-methyl-7,10,14-trioxa-23-thia-4,19,20-triazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2,4,15(22),16,18(21)-hexaene
PubChem CID174172924
Molecular FormulaC17H19N3O3S
Molecular Weight345.42 g/mol
Exact Mass345.11
IUPAC Name3-methyl-7,10,14-trioxa-23-thia-4,19,20-triazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2,4,15(22),16,18(21)-hexaene
SMILESCc1nc2sc1-c1n[nH]c3ccc(cc13)OCCCOCCOC2
InChIInChI=1S/C17H19N3O3S/c1-11-17-16-13-9-12(3-4-14(13)19-20-16)23-6-2-5-21-7-8-22-10-15(18-11)24-17/h3-4,9H,2,5-8,10H2,1H3,(H,19,20)
InChIKeyHFWRLBWSSYRTTL-UHFFFAOYSA-N
XLogP3.31
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-methyl-7,10,14-trioxa-23-thia-4,19,20-triazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2,4,15(22),16,18(21)-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-7,10,14-trioxa-23-thia-4,19,20-triazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2,4,15(22),16,18(21)-hexaene?
The IUPAC name of 3-methyl-7,10,14-trioxa-23-thia-4,19,20-triazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2,4,15(22),16,18(21)-hexaene (CID 174172924) is 3-methyl-7,10,14-trioxa-23-thia-4,19,20-triazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2,4,15(22),16,18(21)-hexaene.
What is the SMILES notation for 3-methyl-7,10,14-trioxa-23-thia-4,19,20-triazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2,4,15(22),16,18(21)-hexaene?
The canonical SMILES for 3-methyl-7,10,14-trioxa-23-thia-4,19,20-triazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2,4,15(22),16,18(21)-hexaene is Cc1nc2sc1-c1n[nH]c3ccc(cc13)OCCCOCCOC2.
What is the InChIKey of 3-methyl-7,10,14-trioxa-23-thia-4,19,20-triazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2,4,15(22),16,18(21)-hexaene?
The InChIKey is HFWRLBWSSYRTTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3S/c1-11-17-16-13-9-12(3-4-14(13)19-20-16)23-6-2-5-21-7-8-22-10-15(18-11)24-17/h3-4,9H,2,5-8,10H2,1H3,(H,19,20).
What are the key properties of 3-methyl-7,10,14-trioxa-23-thia-4,19,20-triazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2,4,15(22),16,18(21)-hexaene?
3-methyl-7,10,14-trioxa-23-thia-4,19,20-triazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2,4,15(22),16,18(21)-hexaene has a molecular weight of 345.42 g/mol, XLogP of 3.31, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7,10,14-trioxa-23-thia-4,19,20-triazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2,4,15(22),16,18(21)-hexaene is sourced from PubChem (CID 174172924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).