7-tert-butyl-2-(2-chlorophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-4-one

C20H20ClNO2S — CID 2916863

IUPAC7-tert-butyl-2-(2-chlorophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-4-one
SMILESCC(C)(C)C1CCc2c(sc3nc(-c4ccccc4Cl)oc(=O)c23)C1
InChIInChI=1S/C20H20ClNO2S/c1-20(2,3)11-8-9-13-15(10-11)25-18-16(13)19(23)24-17(22-18)12-6-4-5-7-14(12)21/h4-7,11H,8-10H2,1-3H3
InChIKeyXSKXXICVHHXCKW-UHFFFAOYSA-N
MW373.91 g/mol
LogP5.72
Rot. Bonds1

About 7-tert-butyl-2-(2-chlorophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-4-one

7-tert-butyl-2-(2-chlorophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-4-one (PubChem CID 2916863) has the molecular formula C20H20ClNO2S and a molecular weight of 373.91 g/mol. Its IUPAC name is 7-tert-butyl-2-(2-chlorophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-4-one.

Molecular Properties

Compound Name7-tert-butyl-2-(2-chlorophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-4-one
PubChem CID2916863
Molecular FormulaC20H20ClNO2S
Molecular Weight373.91 g/mol
Exact Mass373.09
IUPAC Name7-tert-butyl-2-(2-chlorophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-4-one
SMILESCC(C)(C)C1CCc2c(sc3nc(-c4ccccc4Cl)oc(=O)c23)C1
InChIInChI=1S/C20H20ClNO2S/c1-20(2,3)11-8-9-13-15(10-11)25-18-16(13)19(23)24-17(22-18)12-6-4-5-7-14(12)21/h4-7,11H,8-10H2,1-3H3
InChIKeyXSKXXICVHHXCKW-UHFFFAOYSA-N
XLogP5.72
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.91
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-2-(2-chlorophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-4-one?
The IUPAC name of 7-tert-butyl-2-(2-chlorophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-4-one (CID 2916863) is 7-tert-butyl-2-(2-chlorophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-4-one.
What is the SMILES notation for 7-tert-butyl-2-(2-chlorophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-4-one?
The canonical SMILES for 7-tert-butyl-2-(2-chlorophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-4-one is CC(C)(C)C1CCc2c(sc3nc(-c4ccccc4Cl)oc(=O)c23)C1.
What is the InChIKey of 7-tert-butyl-2-(2-chlorophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-4-one?
The InChIKey is XSKXXICVHHXCKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClNO2S/c1-20(2,3)11-8-9-13-15(10-11)25-18-16(13)19(23)24-17(22-18)12-6-4-5-7-14(12)21/h4-7,11H,8-10H2,1-3H3.
What are the key properties of 7-tert-butyl-2-(2-chlorophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-4-one?
7-tert-butyl-2-(2-chlorophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-4-one has a molecular weight of 373.91 g/mol, XLogP of 5.72, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-2-(2-chlorophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-4-one is sourced from PubChem (CID 2916863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).