2-[11-methyl-13-(4-methylphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]pentanoate

C23H25N2O2S- — CID 140577623

IUPAC2-[11-methyl-13-(4-methylphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]pentanoate
SMILESCCCC(C(=O)[O-])c1c(C)nc2sc3c(c2c1-c1ccc(C)cc1)CCNC3
InChIInChI=1S/C23H26N2O2S/c1-4-5-17(23(26)27)19-14(3)25-22-21(16-10-11-24-12-18(16)28-22)20(19)15-8-6-13(2)7-9-15/h6-9,17,24H,4-5,10-12H2,1-3H3,(H,26,27)/p-1
InChIKeyXTJSEZCPIHQQFC-UHFFFAOYSA-M
MW393.53 g/mol
LogP3.86
Rot. Bonds5

About 2-[11-methyl-13-(4-methylphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]pentanoate

2-[11-methyl-13-(4-methylphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]pentanoate (PubChem CID 140577623) has the molecular formula C23H25N2O2S- and a molecular weight of 393.53 g/mol. Its IUPAC name is 2-[11-methyl-13-(4-methylphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]pentanoate.

Molecular Properties

Compound Name2-[11-methyl-13-(4-methylphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]pentanoate
PubChem CID140577623
Molecular FormulaC23H25N2O2S-
Molecular Weight393.53 g/mol
Exact Mass393.16
IUPAC Name2-[11-methyl-13-(4-methylphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]pentanoate
SMILESCCCC(C(=O)[O-])c1c(C)nc2sc3c(c2c1-c1ccc(C)cc1)CCNC3
InChIInChI=1S/C23H26N2O2S/c1-4-5-17(23(26)27)19-14(3)25-22-21(16-10-11-24-12-18(16)28-22)20(19)15-8-6-13(2)7-9-15/h6-9,17,24H,4-5,10-12H2,1-3H3,(H,26,27)/p-1
InChIKeyXTJSEZCPIHQQFC-UHFFFAOYSA-M
XLogP3.86
TPSA65.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[11-methyl-13-(4-methylphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]pentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[11-methyl-13-(4-methylphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]pentanoate?
The IUPAC name of 2-[11-methyl-13-(4-methylphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]pentanoate (CID 140577623) is 2-[11-methyl-13-(4-methylphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]pentanoate.
What is the SMILES notation for 2-[11-methyl-13-(4-methylphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]pentanoate?
The canonical SMILES for 2-[11-methyl-13-(4-methylphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]pentanoate is CCCC(C(=O)[O-])c1c(C)nc2sc3c(c2c1-c1ccc(C)cc1)CCNC3.
What is the InChIKey of 2-[11-methyl-13-(4-methylphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]pentanoate?
The InChIKey is XTJSEZCPIHQQFC-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H26N2O2S/c1-4-5-17(23(26)27)19-14(3)25-22-21(16-10-11-24-12-18(16)28-22)20(19)15-8-6-13(2)7-9-15/h6-9,17,24H,4-5,10-12H2,1-3H3,(H,26,27)/p-1.
What are the key properties of 2-[11-methyl-13-(4-methylphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]pentanoate?
2-[11-methyl-13-(4-methylphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]pentanoate has a molecular weight of 393.53 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[11-methyl-13-(4-methylphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]pentanoate is sourced from PubChem (CID 140577623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).