2,2-dimethyl-3-oxo-N-(5,5,10-trioxo-4H-thieno[3,2-c][1]benzothiepin-9-yl)butanamide

C18H17NO5S2 — CID 87601725

IUPAC2,2-dimethyl-3-oxo-N-(5,5,10-trioxo-4H-thieno[3,2-c][1]benzothiepin-9-yl)butanamide
SMILESCC(=O)C(C)(C)C(=O)Nc1cccc2c1C(=O)c1sccc1CS2(=O)=O
InChIInChI=1S/C18H17NO5S2/c1-10(20)18(2,3)17(22)19-12-5-4-6-13-14(12)15(21)16-11(7-8-25-16)9-26(13,23)24/h4-8H,9H2,1-3H3,(H,19,22)
InChIKeyVYHCZCOKMZDNPK-UHFFFAOYSA-N
MW391.47 g/mol
LogP2.82
Rot. Bonds3

About 2,2-dimethyl-3-oxo-N-(5,5,10-trioxo-4H-thieno[3,2-c][1]benzothiepin-9-yl)butanamide

2,2-dimethyl-3-oxo-N-(5,5,10-trioxo-4H-thieno[3,2-c][1]benzothiepin-9-yl)butanamide (PubChem CID 87601725) has the molecular formula C18H17NO5S2 and a molecular weight of 391.47 g/mol. Its IUPAC name is 2,2-dimethyl-3-oxo-N-(5,5,10-trioxo-4H-thieno[3,2-c][1]benzothiepin-9-yl)butanamide.

Molecular Properties

Compound Name2,2-dimethyl-3-oxo-N-(5,5,10-trioxo-4H-thieno[3,2-c][1]benzothiepin-9-yl)butanamide
PubChem CID87601725
Molecular FormulaC18H17NO5S2
Molecular Weight391.47 g/mol
Exact Mass391.05
IUPAC Name2,2-dimethyl-3-oxo-N-(5,5,10-trioxo-4H-thieno[3,2-c][1]benzothiepin-9-yl)butanamide
SMILESCC(=O)C(C)(C)C(=O)Nc1cccc2c1C(=O)c1sccc1CS2(=O)=O
InChIInChI=1S/C18H17NO5S2/c1-10(20)18(2,3)17(22)19-12-5-4-6-13-14(12)15(21)16-11(7-8-25-16)9-26(13,23)24/h4-8H,9H2,1-3H3,(H,19,22)
InChIKeyVYHCZCOKMZDNPK-UHFFFAOYSA-N
XLogP2.82
TPSA97.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2,2-dimethyl-3-oxo-N-(5,5,10-trioxo-4H-thieno[3,2-c][1]benzothiepin-9-yl)butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-oxo-N-(5,5,10-trioxo-4H-thieno[3,2-c][1]benzothiepin-9-yl)butanamide?
The IUPAC name of 2,2-dimethyl-3-oxo-N-(5,5,10-trioxo-4H-thieno[3,2-c][1]benzothiepin-9-yl)butanamide (CID 87601725) is 2,2-dimethyl-3-oxo-N-(5,5,10-trioxo-4H-thieno[3,2-c][1]benzothiepin-9-yl)butanamide.
What is the SMILES notation for 2,2-dimethyl-3-oxo-N-(5,5,10-trioxo-4H-thieno[3,2-c][1]benzothiepin-9-yl)butanamide?
The canonical SMILES for 2,2-dimethyl-3-oxo-N-(5,5,10-trioxo-4H-thieno[3,2-c][1]benzothiepin-9-yl)butanamide is CC(=O)C(C)(C)C(=O)Nc1cccc2c1C(=O)c1sccc1CS2(=O)=O.
What is the InChIKey of 2,2-dimethyl-3-oxo-N-(5,5,10-trioxo-4H-thieno[3,2-c][1]benzothiepin-9-yl)butanamide?
The InChIKey is VYHCZCOKMZDNPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO5S2/c1-10(20)18(2,3)17(22)19-12-5-4-6-13-14(12)15(21)16-11(7-8-25-16)9-26(13,23)24/h4-8H,9H2,1-3H3,(H,19,22).
What are the key properties of 2,2-dimethyl-3-oxo-N-(5,5,10-trioxo-4H-thieno[3,2-c][1]benzothiepin-9-yl)butanamide?
2,2-dimethyl-3-oxo-N-(5,5,10-trioxo-4H-thieno[3,2-c][1]benzothiepin-9-yl)butanamide has a molecular weight of 391.47 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-oxo-N-(5,5,10-trioxo-4H-thieno[3,2-c][1]benzothiepin-9-yl)butanamide is sourced from PubChem (CID 87601725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).