11-(4-tert-butyl-2,6-dimethylphenyl)-3,9-dimethyl-[1]benzothiolo[2,3-b][1,4]benzoxazine

C28H29NOS — CID 59573303

IUPAC11-(4-tert-butyl-2,6-dimethylphenyl)-3,9-dimethyl-[1]benzothiolo[2,3-b][1,4]benzoxazine
SMILESCc1ccc2c(c1)Oc1sc3ccc(C)cc3c1N2c1c(C)cc(C(C)(C)C)cc1C
InChIInChI=1S/C28H29NOS/c1-16-9-11-24-21(12-16)26-27(31-24)30-23-13-17(2)8-10-22(23)29(26)25-18(3)14-20(15-19(25)4)28(5,6)7/h8-15H,1-7H3
InChIKeyZGXZFQVVHRSUHX-UHFFFAOYSA-N
MW427.61 g/mol
LogP9.01
Rot. Bonds1

About 11-(4-tert-butyl-2,6-dimethylphenyl)-3,9-dimethyl-[1]benzothiolo[2,3-b][1,4]benzoxazine

11-(4-tert-butyl-2,6-dimethylphenyl)-3,9-dimethyl-[1]benzothiolo[2,3-b][1,4]benzoxazine (PubChem CID 59573303) has the molecular formula C28H29NOS and a molecular weight of 427.61 g/mol. Its IUPAC name is 11-(4-tert-butyl-2,6-dimethylphenyl)-3,9-dimethyl-[1]benzothiolo[2,3-b][1,4]benzoxazine.

Molecular Properties

Compound Name11-(4-tert-butyl-2,6-dimethylphenyl)-3,9-dimethyl-[1]benzothiolo[2,3-b][1,4]benzoxazine
PubChem CID59573303
Molecular FormulaC28H29NOS
Molecular Weight427.61 g/mol
Exact Mass427.20
IUPAC Name11-(4-tert-butyl-2,6-dimethylphenyl)-3,9-dimethyl-[1]benzothiolo[2,3-b][1,4]benzoxazine
SMILESCc1ccc2c(c1)Oc1sc3ccc(C)cc3c1N2c1c(C)cc(C(C)(C)C)cc1C
InChIInChI=1S/C28H29NOS/c1-16-9-11-24-21(12-16)26-27(31-24)30-23-13-17(2)8-10-22(23)29(26)25-18(3)14-20(15-19(25)4)28(5,6)7/h8-15H,1-7H3
InChIKeyZGXZFQVVHRSUHX-UHFFFAOYSA-N
XLogP9.01
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.61
LogP ≤ 59.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 11-(4-tert-butyl-2,6-dimethylphenyl)-3,9-dimethyl-[1]benzothiolo[2,3-b][1,4]benzoxazine with MolForge

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Related Compounds

10-(4-tert-butyl-2,6-dimethylphenyl)-3-methylphenoxazine
CID 59572426
2-(4-tert-butyl-2,6-dimethylphenyl)-6,13-dimethyl-9-oxa-17-thia-2,7-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),4,6,11(16),12,14-heptaene
CID 59573067
6-(4-tert-butyl-2,6-dimethylphenyl)-2,9-dimethylquinolino[3,2-b][1,4]benzoxazine
CID 59572612
2-(4-tert-butyl-2,6-dimethylphenyl)-13-methyl-9-oxa-17-thia-2,7-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),4,6,11(16),12,14-heptaene
CID 59573574
10-(4-tert-butyl-2,6-dimethylphenyl)-3,7-dimethylphenothiazine
CID 59184123
11-(4-tert-butyl-2,6-dimethylphenyl)-3,8-dimethylbenzo[c][1,2,5]benzotriazepine
CID 59573100
18-(4-tert-butyl-2,6-dimethylphenyl)-4-methyl-11-oxa-13,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2(7),3,5,8,12(17),13,15-octaene
CID 59573627
6-(4-tert-butyl-2,6-dimethylphenyl)-2,9-dimethyl-[1]benzofuro[3,2-b][1,4]benzothiazine 11,11-dioxide
CID 59573279
2-(4-tert-butyl-2,6-dimethylphenyl)-6,15-dimethyl-19-oxa-2-azatetracyclo[10.7.0.03,8.013,18]nonadeca-1(12),3(8),4,6,13(18),14,16-heptaene
CID 59573591
13-(4-tert-butyl-2,6-dimethylphenyl)-9,17-dimethyl-2-oxa-13-azapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene
CID 59572922
10-(4-tert-butyl-2,6-dimethylphenyl)-2,7-dimethyl-5H-furo[2,3-b][4,1]benzoxazepine
CID 59572326
5-(4-tert-butyl-2,6-dimethylphenyl)-2,7-dimethylpyrimido[4,5-b][1,4]benzoxazine
CID 59572486

Frequently Asked Questions

What is the IUPAC name of 11-(4-tert-butyl-2,6-dimethylphenyl)-3,9-dimethyl-[1]benzothiolo[2,3-b][1,4]benzoxazine?
The IUPAC name of 11-(4-tert-butyl-2,6-dimethylphenyl)-3,9-dimethyl-[1]benzothiolo[2,3-b][1,4]benzoxazine (CID 59573303) is 11-(4-tert-butyl-2,6-dimethylphenyl)-3,9-dimethyl-[1]benzothiolo[2,3-b][1,4]benzoxazine.
What is the SMILES notation for 11-(4-tert-butyl-2,6-dimethylphenyl)-3,9-dimethyl-[1]benzothiolo[2,3-b][1,4]benzoxazine?
The canonical SMILES for 11-(4-tert-butyl-2,6-dimethylphenyl)-3,9-dimethyl-[1]benzothiolo[2,3-b][1,4]benzoxazine is Cc1ccc2c(c1)Oc1sc3ccc(C)cc3c1N2c1c(C)cc(C(C)(C)C)cc1C.
What is the InChIKey of 11-(4-tert-butyl-2,6-dimethylphenyl)-3,9-dimethyl-[1]benzothiolo[2,3-b][1,4]benzoxazine?
The InChIKey is ZGXZFQVVHRSUHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NOS/c1-16-9-11-24-21(12-16)26-27(31-24)30-23-13-17(2)8-10-22(23)29(26)25-18(3)14-20(15-19(25)4)28(5,6)7/h8-15H,1-7H3.
What are the key properties of 11-(4-tert-butyl-2,6-dimethylphenyl)-3,9-dimethyl-[1]benzothiolo[2,3-b][1,4]benzoxazine?
11-(4-tert-butyl-2,6-dimethylphenyl)-3,9-dimethyl-[1]benzothiolo[2,3-b][1,4]benzoxazine has a molecular weight of 427.61 g/mol, XLogP of 9.01, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(4-tert-butyl-2,6-dimethylphenyl)-3,9-dimethyl-[1]benzothiolo[2,3-b][1,4]benzoxazine is sourced from PubChem (CID 59573303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).