5-[(2S)-2-(4-tert-butylphenyl)-2-pyrrolidin-1-ylethyl]-8,10-dithia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3-triene-6,12-dione

C24H28N4O2S2 — CID 39868460

IUPAC5-[(2S)-2-(4-tert-butylphenyl)-2-pyrrolidin-1-ylethyl]-8,10-dithia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3-triene-6,12-dione
SMILESCC(C)(C)c1ccc([C@@H](Cn2cnc3c4c(sc3c2=O)SCC(=O)N4)N2CCCC2)cc1
InChIInChI=1S/C24H28N4O2S2/c1-24(2,3)16-8-6-15(7-9-16)17(27-10-4-5-11-27)12-28-14-25-19-20-23(31-13-18(29)26-20)32-21(19)22(28)30/h6-9,14,17H,4-5,10-13H2,1-3H3,(H,26,29)/t17-/m1/s1
InChIKeyIZMJRVOUJJZEMC-QGZVFWFLSA-N
MW468.65 g/mol
LogP4.64
Rot. Bonds4

About 5-[(2S)-2-(4-tert-butylphenyl)-2-pyrrolidin-1-ylethyl]-8,10-dithia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3-triene-6,12-dione

5-[(2S)-2-(4-tert-butylphenyl)-2-pyrrolidin-1-ylethyl]-8,10-dithia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3-triene-6,12-dione (PubChem CID 39868460) has the molecular formula C24H28N4O2S2 and a molecular weight of 468.65 g/mol. Its IUPAC name is 5-[(2S)-2-(4-tert-butylphenyl)-2-pyrrolidin-1-ylethyl]-8,10-dithia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3-triene-6,12-dione.

Molecular Properties

Compound Name5-[(2S)-2-(4-tert-butylphenyl)-2-pyrrolidin-1-ylethyl]-8,10-dithia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3-triene-6,12-dione
PubChem CID39868460
Molecular FormulaC24H28N4O2S2
Molecular Weight468.65 g/mol
Exact Mass468.17
IUPAC Name5-[(2S)-2-(4-tert-butylphenyl)-2-pyrrolidin-1-ylethyl]-8,10-dithia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3-triene-6,12-dione
SMILESCC(C)(C)c1ccc([C@@H](Cn2cnc3c4c(sc3c2=O)SCC(=O)N4)N2CCCC2)cc1
InChIInChI=1S/C24H28N4O2S2/c1-24(2,3)16-8-6-15(7-9-16)17(27-10-4-5-11-27)12-28-14-25-19-20-23(31-13-18(29)26-20)32-21(19)22(28)30/h6-9,14,17H,4-5,10-13H2,1-3H3,(H,26,29)/t17-/m1/s1
InChIKeyIZMJRVOUJJZEMC-QGZVFWFLSA-N
XLogP4.64
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.65
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-[(2S)-2-(4-tert-butylphenyl)-2-pyrrolidin-1-ylethyl]-8,10-dithia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3-triene-6,12-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-2-(4-tert-butylphenyl)-2-pyrrolidin-1-ylethyl]-8,10-dithia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3-triene-6,12-dione?
The IUPAC name of 5-[(2S)-2-(4-tert-butylphenyl)-2-pyrrolidin-1-ylethyl]-8,10-dithia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3-triene-6,12-dione (CID 39868460) is 5-[(2S)-2-(4-tert-butylphenyl)-2-pyrrolidin-1-ylethyl]-8,10-dithia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3-triene-6,12-dione.
What is the SMILES notation for 5-[(2S)-2-(4-tert-butylphenyl)-2-pyrrolidin-1-ylethyl]-8,10-dithia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3-triene-6,12-dione?
The canonical SMILES for 5-[(2S)-2-(4-tert-butylphenyl)-2-pyrrolidin-1-ylethyl]-8,10-dithia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3-triene-6,12-dione is CC(C)(C)c1ccc([C@@H](Cn2cnc3c4c(sc3c2=O)SCC(=O)N4)N2CCCC2)cc1.
What is the InChIKey of 5-[(2S)-2-(4-tert-butylphenyl)-2-pyrrolidin-1-ylethyl]-8,10-dithia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3-triene-6,12-dione?
The InChIKey is IZMJRVOUJJZEMC-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H28N4O2S2/c1-24(2,3)16-8-6-15(7-9-16)17(27-10-4-5-11-27)12-28-14-25-19-20-23(31-13-18(29)26-20)32-21(19)22(28)30/h6-9,14,17H,4-5,10-13H2,1-3H3,(H,26,29)/t17-/m1/s1.
What are the key properties of 5-[(2S)-2-(4-tert-butylphenyl)-2-pyrrolidin-1-ylethyl]-8,10-dithia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3-triene-6,12-dione?
5-[(2S)-2-(4-tert-butylphenyl)-2-pyrrolidin-1-ylethyl]-8,10-dithia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3-triene-6,12-dione has a molecular weight of 468.65 g/mol, XLogP of 4.64, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S)-2-(4-tert-butylphenyl)-2-pyrrolidin-1-ylethyl]-8,10-dithia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3-triene-6,12-dione is sourced from PubChem (CID 39868460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).