(10S)-10-tert-butyl-10-hydroxy-4-(2-methyl-4-pyridinyl)-12-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-7-one

C20H22N2O3S — CID 165135425

IUPAC(10S)-10-tert-butyl-10-hydroxy-4-(2-methyl-4-pyridinyl)-12-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-7-one
SMILESCc1cc(-c2cc3c4c([nH]c(=O)c3s2)[C@@](O)(C(C)(C)C)COC4)ccn1
InChIInChI=1S/C20H22N2O3S/c1-11-7-12(5-6-21-11)15-8-13-14-9-25-10-20(24,19(2,3)4)17(14)22-18(23)16(13)26-15/h5-8,24H,9-10H2,1-4H3,(H,22,23)/t20-/m1/s1
InChIKeyMYFZUOUBJVHEIZ-HXUWFJFHSA-N
MW370.47 g/mol
LogP3.72
Rot. Bonds1

About (10S)-10-tert-butyl-10-hydroxy-4-(2-methyl-4-pyridinyl)-12-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-7-one

(10S)-10-tert-butyl-10-hydroxy-4-(2-methyl-4-pyridinyl)-12-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-7-one (PubChem CID 165135425) has the molecular formula C20H22N2O3S and a molecular weight of 370.47 g/mol. Its IUPAC name is (10S)-10-tert-butyl-10-hydroxy-4-(2-methyl-4-pyridinyl)-12-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-7-one.

Molecular Properties

Compound Name(10S)-10-tert-butyl-10-hydroxy-4-(2-methyl-4-pyridinyl)-12-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-7-one
PubChem CID165135425
Molecular FormulaC20H22N2O3S
Molecular Weight370.47 g/mol
Exact Mass370.14
IUPAC Name(10S)-10-tert-butyl-10-hydroxy-4-(2-methyl-4-pyridinyl)-12-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-7-one
SMILESCc1cc(-c2cc3c4c([nH]c(=O)c3s2)[C@@](O)(C(C)(C)C)COC4)ccn1
InChIInChI=1S/C20H22N2O3S/c1-11-7-12(5-6-21-11)15-8-13-14-9-25-10-20(24,19(2,3)4)17(14)22-18(23)16(13)26-15/h5-8,24H,9-10H2,1-4H3,(H,22,23)/t20-/m1/s1
InChIKeyMYFZUOUBJVHEIZ-HXUWFJFHSA-N
XLogP3.72
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (10S)-10-tert-butyl-10-hydroxy-4-(2-methyl-4-pyridinyl)-12-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (10S)-10-tert-butyl-10-hydroxy-4-(2-methyl-4-pyridinyl)-12-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-7-one?
The IUPAC name of (10S)-10-tert-butyl-10-hydroxy-4-(2-methyl-4-pyridinyl)-12-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-7-one (CID 165135425) is (10S)-10-tert-butyl-10-hydroxy-4-(2-methyl-4-pyridinyl)-12-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-7-one.
What is the SMILES notation for (10S)-10-tert-butyl-10-hydroxy-4-(2-methyl-4-pyridinyl)-12-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-7-one?
The canonical SMILES for (10S)-10-tert-butyl-10-hydroxy-4-(2-methyl-4-pyridinyl)-12-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-7-one is Cc1cc(-c2cc3c4c([nH]c(=O)c3s2)[C@@](O)(C(C)(C)C)COC4)ccn1.
What is the InChIKey of (10S)-10-tert-butyl-10-hydroxy-4-(2-methyl-4-pyridinyl)-12-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-7-one?
The InChIKey is MYFZUOUBJVHEIZ-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H22N2O3S/c1-11-7-12(5-6-21-11)15-8-13-14-9-25-10-20(24,19(2,3)4)17(14)22-18(23)16(13)26-15/h5-8,24H,9-10H2,1-4H3,(H,22,23)/t20-/m1/s1.
What are the key properties of (10S)-10-tert-butyl-10-hydroxy-4-(2-methyl-4-pyridinyl)-12-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-7-one?
(10S)-10-tert-butyl-10-hydroxy-4-(2-methyl-4-pyridinyl)-12-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-7-one has a molecular weight of 370.47 g/mol, XLogP of 3.72, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (10S)-10-tert-butyl-10-hydroxy-4-(2-methyl-4-pyridinyl)-12-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-7-one is sourced from PubChem (CID 165135425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).