(5-acetyloxy-2-methyl-4-phenyl-1-benzothiepin-3-yl) acetate

C21H18O4S — CID 12510056

IUPAC(5-acetyloxy-2-methyl-4-phenyl-1-benzothiepin-3-yl) acetate
SMILESCC(=O)OC1=C(C)Sc2ccccc2C(OC(C)=O)=C1c1ccccc1
InChIInChI=1S/C21H18O4S/c1-13-20(24-14(2)22)19(16-9-5-4-6-10-16)21(25-15(3)23)17-11-7-8-12-18(17)26-13/h4-12H,1-3H3
InChIKeySBLYUJPNUVNUNK-UHFFFAOYSA-N
MW366.44 g/mol
LogP5.02
Rot. Bonds3

About (5-acetyloxy-2-methyl-4-phenyl-1-benzothiepin-3-yl) acetate

(5-acetyloxy-2-methyl-4-phenyl-1-benzothiepin-3-yl) acetate (PubChem CID 12510056) has the molecular formula C21H18O4S and a molecular weight of 366.44 g/mol. Its IUPAC name is (5-acetyloxy-2-methyl-4-phenyl-1-benzothiepin-3-yl) acetate.

Molecular Properties

Compound Name(5-acetyloxy-2-methyl-4-phenyl-1-benzothiepin-3-yl) acetate
PubChem CID12510056
Molecular FormulaC21H18O4S
Molecular Weight366.44 g/mol
Exact Mass366.09
IUPAC Name(5-acetyloxy-2-methyl-4-phenyl-1-benzothiepin-3-yl) acetate
SMILESCC(=O)OC1=C(C)Sc2ccccc2C(OC(C)=O)=C1c1ccccc1
InChIInChI=1S/C21H18O4S/c1-13-20(24-14(2)22)19(16-9-5-4-6-10-16)21(25-15(3)23)17-11-7-8-12-18(17)26-13/h4-12H,1-3H3
InChIKeySBLYUJPNUVNUNK-UHFFFAOYSA-N
XLogP5.02
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.44
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-acetyloxy-2-methyl-4-phenyl-1-benzothiepin-3-yl) acetate?
The IUPAC name of (5-acetyloxy-2-methyl-4-phenyl-1-benzothiepin-3-yl) acetate (CID 12510056) is (5-acetyloxy-2-methyl-4-phenyl-1-benzothiepin-3-yl) acetate.
What is the SMILES notation for (5-acetyloxy-2-methyl-4-phenyl-1-benzothiepin-3-yl) acetate?
The canonical SMILES for (5-acetyloxy-2-methyl-4-phenyl-1-benzothiepin-3-yl) acetate is CC(=O)OC1=C(C)Sc2ccccc2C(OC(C)=O)=C1c1ccccc1.
What is the InChIKey of (5-acetyloxy-2-methyl-4-phenyl-1-benzothiepin-3-yl) acetate?
The InChIKey is SBLYUJPNUVNUNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O4S/c1-13-20(24-14(2)22)19(16-9-5-4-6-10-16)21(25-15(3)23)17-11-7-8-12-18(17)26-13/h4-12H,1-3H3.
What are the key properties of (5-acetyloxy-2-methyl-4-phenyl-1-benzothiepin-3-yl) acetate?
(5-acetyloxy-2-methyl-4-phenyl-1-benzothiepin-3-yl) acetate has a molecular weight of 366.44 g/mol, XLogP of 5.02, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-acetyloxy-2-methyl-4-phenyl-1-benzothiepin-3-yl) acetate is sourced from PubChem (CID 12510056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).