3-[8-methyl-6-[2-[8-methyl-3-(3-sulfanylphenyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazin-3-yl]benzenethiol

C33H34N2O2S2 — CID 171401441

IUPAC3-[8-methyl-6-[2-[8-methyl-3-(3-sulfanylphenyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazin-3-yl]benzenethiol
SMILESCc1cc(C(C)(C)c2cc(C)c3c(c2)CN(c2cccc(S)c2)CO3)cc2c1OCN(c1cccc(S)c1)C2
InChIInChI=1S/C33H34N2O2S2/c1-21-11-25(13-23-17-34(19-36-31(21)23)27-7-5-9-29(38)15-27)33(3,4)26-12-22(2)32-24(14-26)18-35(20-37-32)28-8-6-10-30(39)16-28/h5-16,38-39H,17-20H2,1-4H3
InChIKeyIRCCLPMICJYRMI-UHFFFAOYSA-N
MW554.78 g/mol
LogP7.92
Rot. Bonds4

About 3-[8-methyl-6-[2-[8-methyl-3-(3-sulfanylphenyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazin-3-yl]benzenethiol

3-[8-methyl-6-[2-[8-methyl-3-(3-sulfanylphenyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazin-3-yl]benzenethiol (PubChem CID 171401441) has the molecular formula C33H34N2O2S2 and a molecular weight of 554.78 g/mol. Its IUPAC name is 3-[8-methyl-6-[2-[8-methyl-3-(3-sulfanylphenyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazin-3-yl]benzenethiol.

Molecular Properties

Compound Name3-[8-methyl-6-[2-[8-methyl-3-(3-sulfanylphenyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazin-3-yl]benzenethiol
PubChem CID171401441
Molecular FormulaC33H34N2O2S2
Molecular Weight554.78 g/mol
Exact Mass554.21
IUPAC Name3-[8-methyl-6-[2-[8-methyl-3-(3-sulfanylphenyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazin-3-yl]benzenethiol
SMILESCc1cc(C(C)(C)c2cc(C)c3c(c2)CN(c2cccc(S)c2)CO3)cc2c1OCN(c1cccc(S)c1)C2
InChIInChI=1S/C33H34N2O2S2/c1-21-11-25(13-23-17-34(19-36-31(21)23)27-7-5-9-29(38)15-27)33(3,4)26-12-22(2)32-24(14-26)18-35(20-37-32)28-8-6-10-30(39)16-28/h5-16,38-39H,17-20H2,1-4H3
InChIKeyIRCCLPMICJYRMI-UHFFFAOYSA-N
XLogP7.92
TPSA24.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.78
LogP ≤ 57.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 3-[8-methyl-6-[2-[8-methyl-3-(3-sulfanylphenyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazin-3-yl]benzenethiol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[8-methyl-6-[2-[8-methyl-3-(3-sulfanylphenyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazin-3-yl]benzenethiol?
The IUPAC name of 3-[8-methyl-6-[2-[8-methyl-3-(3-sulfanylphenyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazin-3-yl]benzenethiol (CID 171401441) is 3-[8-methyl-6-[2-[8-methyl-3-(3-sulfanylphenyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazin-3-yl]benzenethiol.
What is the SMILES notation for 3-[8-methyl-6-[2-[8-methyl-3-(3-sulfanylphenyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazin-3-yl]benzenethiol?
The canonical SMILES for 3-[8-methyl-6-[2-[8-methyl-3-(3-sulfanylphenyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazin-3-yl]benzenethiol is Cc1cc(C(C)(C)c2cc(C)c3c(c2)CN(c2cccc(S)c2)CO3)cc2c1OCN(c1cccc(S)c1)C2.
What is the InChIKey of 3-[8-methyl-6-[2-[8-methyl-3-(3-sulfanylphenyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazin-3-yl]benzenethiol?
The InChIKey is IRCCLPMICJYRMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N2O2S2/c1-21-11-25(13-23-17-34(19-36-31(21)23)27-7-5-9-29(38)15-27)33(3,4)26-12-22(2)32-24(14-26)18-35(20-37-32)28-8-6-10-30(39)16-28/h5-16,38-39H,17-20H2,1-4H3.
What are the key properties of 3-[8-methyl-6-[2-[8-methyl-3-(3-sulfanylphenyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazin-3-yl]benzenethiol?
3-[8-methyl-6-[2-[8-methyl-3-(3-sulfanylphenyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazin-3-yl]benzenethiol has a molecular weight of 554.78 g/mol, XLogP of 7.92, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-methyl-6-[2-[8-methyl-3-(3-sulfanylphenyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazin-3-yl]benzenethiol is sourced from PubChem (CID 171401441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).