1-cyclopropyl-3-(3,4-dimethoxy-1-benzothiophen-5-yl)propane-1,3-dione

C16H16O4S — CID 18989161

IUPAC1-cyclopropyl-3-(3,4-dimethoxy-1-benzothiophen-5-yl)propane-1,3-dione
SMILESCOc1csc2ccc(C(=O)CC(=O)C3CC3)c(OC)c12
InChIInChI=1S/C16H16O4S/c1-19-13-8-21-14-6-5-10(16(20-2)15(13)14)12(18)7-11(17)9-3-4-9/h5-6,8-9H,3-4,7H2,1-2H3
InChIKeyZAYFZTRKXLZCNK-UHFFFAOYSA-N
MW304.37 g/mol
LogP3.47
Rot. Bonds6

About 1-cyclopropyl-3-(3,4-dimethoxy-1-benzothiophen-5-yl)propane-1,3-dione

1-cyclopropyl-3-(3,4-dimethoxy-1-benzothiophen-5-yl)propane-1,3-dione (PubChem CID 18989161) has the molecular formula C16H16O4S and a molecular weight of 304.37 g/mol. Its IUPAC name is 1-cyclopropyl-3-(3,4-dimethoxy-1-benzothiophen-5-yl)propane-1,3-dione.

Molecular Properties

Compound Name1-cyclopropyl-3-(3,4-dimethoxy-1-benzothiophen-5-yl)propane-1,3-dione
PubChem CID18989161
Molecular FormulaC16H16O4S
Molecular Weight304.37 g/mol
Exact Mass304.08
IUPAC Name1-cyclopropyl-3-(3,4-dimethoxy-1-benzothiophen-5-yl)propane-1,3-dione
SMILESCOc1csc2ccc(C(=O)CC(=O)C3CC3)c(OC)c12
InChIInChI=1S/C16H16O4S/c1-19-13-8-21-14-6-5-10(16(20-2)15(13)14)12(18)7-11(17)9-3-4-9/h5-6,8-9H,3-4,7H2,1-2H3
InChIKeyZAYFZTRKXLZCNK-UHFFFAOYSA-N
XLogP3.47
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-(3,4-dimethoxy-1-benzothiophen-5-yl)propane-1,3-dione?
The IUPAC name of 1-cyclopropyl-3-(3,4-dimethoxy-1-benzothiophen-5-yl)propane-1,3-dione (CID 18989161) is 1-cyclopropyl-3-(3,4-dimethoxy-1-benzothiophen-5-yl)propane-1,3-dione.
What is the SMILES notation for 1-cyclopropyl-3-(3,4-dimethoxy-1-benzothiophen-5-yl)propane-1,3-dione?
The canonical SMILES for 1-cyclopropyl-3-(3,4-dimethoxy-1-benzothiophen-5-yl)propane-1,3-dione is COc1csc2ccc(C(=O)CC(=O)C3CC3)c(OC)c12.
What is the InChIKey of 1-cyclopropyl-3-(3,4-dimethoxy-1-benzothiophen-5-yl)propane-1,3-dione?
The InChIKey is ZAYFZTRKXLZCNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O4S/c1-19-13-8-21-14-6-5-10(16(20-2)15(13)14)12(18)7-11(17)9-3-4-9/h5-6,8-9H,3-4,7H2,1-2H3.
What are the key properties of 1-cyclopropyl-3-(3,4-dimethoxy-1-benzothiophen-5-yl)propane-1,3-dione?
1-cyclopropyl-3-(3,4-dimethoxy-1-benzothiophen-5-yl)propane-1,3-dione has a molecular weight of 304.37 g/mol, XLogP of 3.47, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-(3,4-dimethoxy-1-benzothiophen-5-yl)propane-1,3-dione is sourced from PubChem (CID 18989161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).