13-(ethynylamino)-5-(4-methoxycyclohexyl)-11-methyl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3-trien-6-one

C18H23N5O2S — CID 143488221

IUPAC13-(ethynylamino)-5-(4-methoxycyclohexyl)-11-methyl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3-trien-6-one
SMILESC#CNC1NC(C)Nc2sc3c(=O)n(C4CCC(OC)CC4)cnc3c21
InChIInChI=1S/C18H23N5O2S/c1-4-19-16-13-14-15(26-17(13)22-10(2)21-16)18(24)23(9-20-14)11-5-7-12(25-3)8-6-11/h1,9-12,16,19,21-22H,5-8H2,2-3H3
InChIKeyIUQWQCNGZHDBSL-UHFFFAOYSA-N
MW373.48 g/mol
LogP2.13
Rot. Bonds3

About 13-(ethynylamino)-5-(4-methoxycyclohexyl)-11-methyl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3-trien-6-one

13-(ethynylamino)-5-(4-methoxycyclohexyl)-11-methyl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3-trien-6-one (PubChem CID 143488221) has the molecular formula C18H23N5O2S and a molecular weight of 373.48 g/mol. Its IUPAC name is 13-(ethynylamino)-5-(4-methoxycyclohexyl)-11-methyl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3-trien-6-one.

Molecular Properties

Compound Name13-(ethynylamino)-5-(4-methoxycyclohexyl)-11-methyl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3-trien-6-one
PubChem CID143488221
Molecular FormulaC18H23N5O2S
Molecular Weight373.48 g/mol
Exact Mass373.16
IUPAC Name13-(ethynylamino)-5-(4-methoxycyclohexyl)-11-methyl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3-trien-6-one
SMILESC#CNC1NC(C)Nc2sc3c(=O)n(C4CCC(OC)CC4)cnc3c21
InChIInChI=1S/C18H23N5O2S/c1-4-19-16-13-14-15(26-17(13)22-10(2)21-16)18(24)23(9-20-14)11-5-7-12(25-3)8-6-11/h1,9-12,16,19,21-22H,5-8H2,2-3H3
InChIKeyIUQWQCNGZHDBSL-UHFFFAOYSA-N
XLogP2.13
TPSA80.21 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.48
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 13-(ethynylamino)-5-(4-methoxycyclohexyl)-11-methyl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3-trien-6-one?
The IUPAC name of 13-(ethynylamino)-5-(4-methoxycyclohexyl)-11-methyl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3-trien-6-one (CID 143488221) is 13-(ethynylamino)-5-(4-methoxycyclohexyl)-11-methyl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3-trien-6-one.
What is the SMILES notation for 13-(ethynylamino)-5-(4-methoxycyclohexyl)-11-methyl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3-trien-6-one?
The canonical SMILES for 13-(ethynylamino)-5-(4-methoxycyclohexyl)-11-methyl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3-trien-6-one is C#CNC1NC(C)Nc2sc3c(=O)n(C4CCC(OC)CC4)cnc3c21.
What is the InChIKey of 13-(ethynylamino)-5-(4-methoxycyclohexyl)-11-methyl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3-trien-6-one?
The InChIKey is IUQWQCNGZHDBSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O2S/c1-4-19-16-13-14-15(26-17(13)22-10(2)21-16)18(24)23(9-20-14)11-5-7-12(25-3)8-6-11/h1,9-12,16,19,21-22H,5-8H2,2-3H3.
What are the key properties of 13-(ethynylamino)-5-(4-methoxycyclohexyl)-11-methyl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3-trien-6-one?
13-(ethynylamino)-5-(4-methoxycyclohexyl)-11-methyl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3-trien-6-one has a molecular weight of 373.48 g/mol, XLogP of 2.13, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(ethynylamino)-5-(4-methoxycyclohexyl)-11-methyl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3-trien-6-one is sourced from PubChem (CID 143488221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).