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

C19H20N2O3S — CID 165135545

IUPAC(10S)-10-tert-butyl-10-hydroxy-4-pyridin-4-yl-12-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-7-one
SMILESCC(C)(C)[C@@]1(O)COCc2c1[nH]c(=O)c1sc(-c3ccncc3)cc21
InChIInChI=1S/C19H20N2O3S/c1-18(2,3)19(23)10-24-9-13-12-8-14(11-4-6-20-7-5-11)25-15(12)17(22)21-16(13)19/h4-8,23H,9-10H2,1-3H3,(H,21,22)/t19-/m1/s1
InChIKeyLAGWMQAYIXEKLZ-LJQANCHMSA-N
MW356.45 g/mol
LogP3.42
Rot. Bonds1

About (10S)-10-tert-butyl-10-hydroxy-4-pyridin-4-yl-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-pyridin-4-yl-12-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-7-one (PubChem CID 165135545) has the molecular formula C19H20N2O3S and a molecular weight of 356.45 g/mol. Its IUPAC name is (10S)-10-tert-butyl-10-hydroxy-4-pyridin-4-yl-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-pyridin-4-yl-12-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-7-one
PubChem CID165135545
Molecular FormulaC19H20N2O3S
Molecular Weight356.45 g/mol
Exact Mass356.12
IUPAC Name(10S)-10-tert-butyl-10-hydroxy-4-pyridin-4-yl-12-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-7-one
SMILESCC(C)(C)[C@@]1(O)COCc2c1[nH]c(=O)c1sc(-c3ccncc3)cc21
InChIInChI=1S/C19H20N2O3S/c1-18(2,3)19(23)10-24-9-13-12-8-14(11-4-6-20-7-5-11)25-15(12)17(22)21-16(13)19/h4-8,23H,9-10H2,1-3H3,(H,21,22)/t19-/m1/s1
InChIKeyLAGWMQAYIXEKLZ-LJQANCHMSA-N
XLogP3.42
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (10S)-10-tert-butyl-10-hydroxy-4-pyridin-4-yl-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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Launch Full Analysis

Related Compounds

(10S)-10-tert-butyl-10-hydroxy-4-pyridazin-4-yl-12-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-7-one
CID 165135646
(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
10-chloro-10-methyl-4-(1H-pyrazol-4-yl)-12-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-7-one
CID 165135600
10-amino-10-methyl-4-(1H-pyrazol-4-yl)-12-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-7-one
CID 165135474
(10S)-10-(1-fluoroethyl)-10-hydroxy-4-(1H-pyrazol-4-yl)-12-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-7-one;hafnium
CID 165135658
4-(5-fluoro-1H-pyrazol-4-yl)-10-hydroxy-10-propan-2-yl-12-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-7-one
CID 165135735
10-cyclopentyl-10-hydroxy-4-(1H-pyrazol-4-yl)-12-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-7-one
CID 165135685
8,8-difluoro-6-hydroxy-6-methyl-2-(1H-pyrazol-4-yl)-7,9-dihydro-5H-thieno[2,3-c]quinolin-4-one
CID 165135673
10-phenylmethoxy-4-pyridin-4-yl-8,12-dioxa-5-thiatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-7-one
CID 165135521
10-acetyl-10-methyl-4-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-11-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-7-one
CID 165135639
2-(1H-pyrazol-4-yl)-6,7,8,9-tetrahydro-5H-thieno[2,3-c]quinolin-4-one
CID 165135617
methyl 3-[(2-oxospiro[3.3]heptane-6-carbonyl)amino]-5-pyridin-4-ylthiophene-2-carboxylate
CID 167965494

Frequently Asked Questions

What is the IUPAC name of (10S)-10-tert-butyl-10-hydroxy-4-pyridin-4-yl-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-pyridin-4-yl-12-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-7-one (CID 165135545) is (10S)-10-tert-butyl-10-hydroxy-4-pyridin-4-yl-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-pyridin-4-yl-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-pyridin-4-yl-12-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-7-one is CC(C)(C)[C@@]1(O)COCc2c1[nH]c(=O)c1sc(-c3ccncc3)cc21.
What is the InChIKey of (10S)-10-tert-butyl-10-hydroxy-4-pyridin-4-yl-12-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-7-one?
The InChIKey is LAGWMQAYIXEKLZ-LJQANCHMSA-N. The full InChI is InChI=1S/C19H20N2O3S/c1-18(2,3)19(23)10-24-9-13-12-8-14(11-4-6-20-7-5-11)25-15(12)17(22)21-16(13)19/h4-8,23H,9-10H2,1-3H3,(H,21,22)/t19-/m1/s1.
What are the key properties of (10S)-10-tert-butyl-10-hydroxy-4-pyridin-4-yl-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-pyridin-4-yl-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 356.45 g/mol, XLogP of 3.42, 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-pyridin-4-yl-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 165135545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).