(13S)-13-methyl-7,10,14-trioxa-4-thia-19,20,23-triazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2,5(23),15(22),16,18(21)-hexaene

C17H19N3O3S — CID 165127531

IUPAC(13S)-13-methyl-7,10,14-trioxa-4-thia-19,20,23-triazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2,5(23),15(22),16,18(21)-hexaene
SMILESC[C@H]1CCOCCOCc2nc(cs2)-c2n[nH]c3ccc(cc23)O1
InChIInChI=1S/C17H19N3O3S/c1-11-4-5-21-6-7-22-9-16-18-15(10-24-16)17-13-8-12(23-11)2-3-14(13)19-20-17/h2-3,8,10-11H,4-7,9H2,1H3,(H,19,20)/t11-/m0/s1
InChIKeyXSQFDDQTFHXSRG-NSHDSACASA-N
MW345.42 g/mol
LogP3.39
Rot. Bonds

About (13S)-13-methyl-7,10,14-trioxa-4-thia-19,20,23-triazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2,5(23),15(22),16,18(21)-hexaene

(13S)-13-methyl-7,10,14-trioxa-4-thia-19,20,23-triazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2,5(23),15(22),16,18(21)-hexaene (PubChem CID 165127531) has the molecular formula C17H19N3O3S and a molecular weight of 345.42 g/mol. Its IUPAC name is (13S)-13-methyl-7,10,14-trioxa-4-thia-19,20,23-triazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2,5(23),15(22),16,18(21)-hexaene.

Molecular Properties

Compound Name(13S)-13-methyl-7,10,14-trioxa-4-thia-19,20,23-triazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2,5(23),15(22),16,18(21)-hexaene
PubChem CID165127531
Molecular FormulaC17H19N3O3S
Molecular Weight345.42 g/mol
Exact Mass345.11
IUPAC Name(13S)-13-methyl-7,10,14-trioxa-4-thia-19,20,23-triazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2,5(23),15(22),16,18(21)-hexaene
SMILESC[C@H]1CCOCCOCc2nc(cs2)-c2n[nH]c3ccc(cc23)O1
InChIInChI=1S/C17H19N3O3S/c1-11-4-5-21-6-7-22-9-16-18-15(10-24-16)17-13-8-12(23-11)2-3-14(13)19-20-17/h2-3,8,10-11H,4-7,9H2,1H3,(H,19,20)/t11-/m0/s1
InChIKeyXSQFDDQTFHXSRG-NSHDSACASA-N
XLogP3.39
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 ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (13S)-13-methyl-7,10,14-trioxa-4-thia-19,20,23-triazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2,5(23),15(22),16,18(21)-hexaene with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (13S)-13-methyl-7,10,14-trioxa-4-thia-19,20,23-triazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2,5(23),15(22),16,18(21)-hexaene?
The IUPAC name of (13S)-13-methyl-7,10,14-trioxa-4-thia-19,20,23-triazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2,5(23),15(22),16,18(21)-hexaene (CID 165127531) is (13S)-13-methyl-7,10,14-trioxa-4-thia-19,20,23-triazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2,5(23),15(22),16,18(21)-hexaene.
What is the SMILES notation for (13S)-13-methyl-7,10,14-trioxa-4-thia-19,20,23-triazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2,5(23),15(22),16,18(21)-hexaene?
The canonical SMILES for (13S)-13-methyl-7,10,14-trioxa-4-thia-19,20,23-triazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2,5(23),15(22),16,18(21)-hexaene is C[C@H]1CCOCCOCc2nc(cs2)-c2n[nH]c3ccc(cc23)O1.
What is the InChIKey of (13S)-13-methyl-7,10,14-trioxa-4-thia-19,20,23-triazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2,5(23),15(22),16,18(21)-hexaene?
The InChIKey is XSQFDDQTFHXSRG-NSHDSACASA-N. The full InChI is InChI=1S/C17H19N3O3S/c1-11-4-5-21-6-7-22-9-16-18-15(10-24-16)17-13-8-12(23-11)2-3-14(13)19-20-17/h2-3,8,10-11H,4-7,9H2,1H3,(H,19,20)/t11-/m0/s1.
What are the key properties of (13S)-13-methyl-7,10,14-trioxa-4-thia-19,20,23-triazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2,5(23),15(22),16,18(21)-hexaene?
(13S)-13-methyl-7,10,14-trioxa-4-thia-19,20,23-triazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2,5(23),15(22),16,18(21)-hexaene has a molecular weight of 345.42 g/mol, XLogP of 3.39, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (13S)-13-methyl-7,10,14-trioxa-4-thia-19,20,23-triazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2,5(23),15(22),16,18(21)-hexaene is sourced from PubChem (CID 165127531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).