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

C20H20ClNO2S — CID 2291219

IUPAC(7S)-7-tert-butyl-2-(2-chlorophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-4-one
SMILESCC(C)(C)[C@H]1CCc2c(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/t11-/m0/s1
InChIKeyXSKXXICVHHXCKW-NSHDSACASA-N
MW373.91 g/mol
LogP5.72
Rot. Bonds1

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

(7S)-7-tert-butyl-2-(2-chlorophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-4-one (PubChem CID 2291219) has the molecular formula C20H20ClNO2S and a molecular weight of 373.91 g/mol. Its IUPAC name is (7S)-7-tert-butyl-2-(2-chlorophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-4-one.

Molecular Properties

Compound Name(7S)-7-tert-butyl-2-(2-chlorophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-4-one
PubChem CID2291219
Molecular FormulaC20H20ClNO2S
Molecular Weight373.91 g/mol
Exact Mass373.09
IUPAC Name(7S)-7-tert-butyl-2-(2-chlorophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-4-one
SMILESCC(C)(C)[C@H]1CCc2c(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/t11-/m0/s1
InChIKeyXSKXXICVHHXCKW-NSHDSACASA-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

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

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Related Compounds

7-tert-butyl-2-(2-chlorophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-4-one
CID 2916863
2-(2-bromophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-4-one
CID 1251217
7-tert-butyl-2-hydrazinyl-3-(2-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 142735853
(6R)-6-tert-butyl-3-thia-1,12-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-2(10),4(9),12,14,16,18-hexaene-11,20-dione
CID 51851817
(7R)-3-benzyl-7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one
CID 1426382
7-tert-butyl-2-[(2-chlorophenyl)methylsulfanyl]-3-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 18849266
7-tert-butyl-2-(4-tert-butylphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 53268679
N-[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 92644736
2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-4-one
CID 694866
(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 712504
2-benzylsulfanyl-7-tert-butyl-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3132876
(7S)-7-tert-butyl-2-methylsulfanyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 711317

Frequently Asked Questions

What is the IUPAC name of (7S)-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 (7S)-7-tert-butyl-2-(2-chlorophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-4-one (CID 2291219) is (7S)-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 (7S)-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 (7S)-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)[C@H]1CCc2c(sc3nc(-c4ccccc4Cl)oc(=O)c23)C1.
What is the InChIKey of (7S)-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-NSHDSACASA-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/t11-/m0/s1.
What are the key properties of (7S)-7-tert-butyl-2-(2-chlorophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-4-one?
(7S)-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 (7S)-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 2291219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).