2-methyl-4-oxo-2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)-4-phenylbutanoic acid

C25H26O4S — CID 70523974

IUPAC2-methyl-4-oxo-2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)-4-phenylbutanoic acid
SMILESCC(CC(=O)c1ccccc1)(C(=O)O)c1ccc2c(c1)SCC1CCCCC1C2=O
InChIInChI=1S/C25H26O4S/c1-25(24(28)29,14-21(26)16-7-3-2-4-8-16)18-11-12-20-22(13-18)30-15-17-9-5-6-10-19(17)23(20)27/h2-4,7-8,11-13,17,19H,5-6,9-10,14-15H2,1H3,(H,28,29)
InChIKeyBEXFLBDNBOHZRN-UHFFFAOYSA-N
MW422.55 g/mol
LogP5.40
Rot. Bonds5

About 2-methyl-4-oxo-2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)-4-phenylbutanoic acid

2-methyl-4-oxo-2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)-4-phenylbutanoic acid (PubChem CID 70523974) has the molecular formula C25H26O4S and a molecular weight of 422.55 g/mol. Its IUPAC name is 2-methyl-4-oxo-2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)-4-phenylbutanoic acid.

Molecular Properties

Compound Name2-methyl-4-oxo-2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)-4-phenylbutanoic acid
PubChem CID70523974
Molecular FormulaC25H26O4S
Molecular Weight422.55 g/mol
Exact Mass422.16
IUPAC Name2-methyl-4-oxo-2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)-4-phenylbutanoic acid
SMILESCC(CC(=O)c1ccccc1)(C(=O)O)c1ccc2c(c1)SCC1CCCCC1C2=O
InChIInChI=1S/C25H26O4S/c1-25(24(28)29,14-21(26)16-7-3-2-4-8-16)18-11-12-20-22(13-18)30-15-17-9-5-6-10-19(17)23(20)27/h2-4,7-8,11-13,17,19H,5-6,9-10,14-15H2,1H3,(H,28,29)
InChIKeyBEXFLBDNBOHZRN-UHFFFAOYSA-N
XLogP5.40
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.55
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-methyl-4-oxo-2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)-4-phenylbutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-oxo-2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)-4-phenylbutanoic acid?
The IUPAC name of 2-methyl-4-oxo-2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)-4-phenylbutanoic acid (CID 70523974) is 2-methyl-4-oxo-2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)-4-phenylbutanoic acid.
What is the SMILES notation for 2-methyl-4-oxo-2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)-4-phenylbutanoic acid?
The canonical SMILES for 2-methyl-4-oxo-2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)-4-phenylbutanoic acid is CC(CC(=O)c1ccccc1)(C(=O)O)c1ccc2c(c1)SCC1CCCCC1C2=O.
What is the InChIKey of 2-methyl-4-oxo-2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)-4-phenylbutanoic acid?
The InChIKey is BEXFLBDNBOHZRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26O4S/c1-25(24(28)29,14-21(26)16-7-3-2-4-8-16)18-11-12-20-22(13-18)30-15-17-9-5-6-10-19(17)23(20)27/h2-4,7-8,11-13,17,19H,5-6,9-10,14-15H2,1H3,(H,28,29).
What are the key properties of 2-methyl-4-oxo-2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)-4-phenylbutanoic acid?
2-methyl-4-oxo-2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)-4-phenylbutanoic acid has a molecular weight of 422.55 g/mol, XLogP of 5.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-oxo-2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)-4-phenylbutanoic acid is sourced from PubChem (CID 70523974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).