1-(4-chloro-3-methoxy-2-methyl-1-benzothiophen-7-yl)-3-cyclopropyl-2-(ethoxymethylidene)propane-1,3-dione

C19H19ClO4S — CID 57278426

IUPAC1-(4-chloro-3-methoxy-2-methyl-1-benzothiophen-7-yl)-3-cyclopropyl-2-(ethoxymethylidene)propane-1,3-dione
SMILESCCOC=C(C(=O)c1ccc(Cl)c2c(OC)c(C)sc12)C(=O)C1CC1
InChIInChI=1S/C19H19ClO4S/c1-4-24-9-13(16(21)11-5-6-11)17(22)12-7-8-14(20)15-18(23-3)10(2)25-19(12)15/h7-9,11H,4-6H2,1-3H3
InChIKeyGQTOYKRNAYHMAE-UHFFFAOYSA-N
MW378.88 g/mol
LogP4.95
Rot. Bonds7

About 1-(4-chloro-3-methoxy-2-methyl-1-benzothiophen-7-yl)-3-cyclopropyl-2-(ethoxymethylidene)propane-1,3-dione

1-(4-chloro-3-methoxy-2-methyl-1-benzothiophen-7-yl)-3-cyclopropyl-2-(ethoxymethylidene)propane-1,3-dione (PubChem CID 57278426) has the molecular formula C19H19ClO4S and a molecular weight of 378.88 g/mol. Its IUPAC name is 1-(4-chloro-3-methoxy-2-methyl-1-benzothiophen-7-yl)-3-cyclopropyl-2-(ethoxymethylidene)propane-1,3-dione.

Molecular Properties

Compound Name1-(4-chloro-3-methoxy-2-methyl-1-benzothiophen-7-yl)-3-cyclopropyl-2-(ethoxymethylidene)propane-1,3-dione
PubChem CID57278426
Molecular FormulaC19H19ClO4S
Molecular Weight378.88 g/mol
Exact Mass378.07
IUPAC Name1-(4-chloro-3-methoxy-2-methyl-1-benzothiophen-7-yl)-3-cyclopropyl-2-(ethoxymethylidene)propane-1,3-dione
SMILESCCOC=C(C(=O)c1ccc(Cl)c2c(OC)c(C)sc12)C(=O)C1CC1
InChIInChI=1S/C19H19ClO4S/c1-4-24-9-13(16(21)11-5-6-11)17(22)12-7-8-14(20)15-18(23-3)10(2)25-19(12)15/h7-9,11H,4-6H2,1-3H3
InChIKeyGQTOYKRNAYHMAE-UHFFFAOYSA-N
XLogP4.95
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.88
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-methoxy-2-methyl-1-benzothiophen-7-yl)-3-cyclopropyl-2-(ethoxymethylidene)propane-1,3-dione?
The IUPAC name of 1-(4-chloro-3-methoxy-2-methyl-1-benzothiophen-7-yl)-3-cyclopropyl-2-(ethoxymethylidene)propane-1,3-dione (CID 57278426) is 1-(4-chloro-3-methoxy-2-methyl-1-benzothiophen-7-yl)-3-cyclopropyl-2-(ethoxymethylidene)propane-1,3-dione.
What is the SMILES notation for 1-(4-chloro-3-methoxy-2-methyl-1-benzothiophen-7-yl)-3-cyclopropyl-2-(ethoxymethylidene)propane-1,3-dione?
The canonical SMILES for 1-(4-chloro-3-methoxy-2-methyl-1-benzothiophen-7-yl)-3-cyclopropyl-2-(ethoxymethylidene)propane-1,3-dione is CCOC=C(C(=O)c1ccc(Cl)c2c(OC)c(C)sc12)C(=O)C1CC1.
What is the InChIKey of 1-(4-chloro-3-methoxy-2-methyl-1-benzothiophen-7-yl)-3-cyclopropyl-2-(ethoxymethylidene)propane-1,3-dione?
The InChIKey is GQTOYKRNAYHMAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClO4S/c1-4-24-9-13(16(21)11-5-6-11)17(22)12-7-8-14(20)15-18(23-3)10(2)25-19(12)15/h7-9,11H,4-6H2,1-3H3.
What are the key properties of 1-(4-chloro-3-methoxy-2-methyl-1-benzothiophen-7-yl)-3-cyclopropyl-2-(ethoxymethylidene)propane-1,3-dione?
1-(4-chloro-3-methoxy-2-methyl-1-benzothiophen-7-yl)-3-cyclopropyl-2-(ethoxymethylidene)propane-1,3-dione has a molecular weight of 378.88 g/mol, XLogP of 4.95, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-methoxy-2-methyl-1-benzothiophen-7-yl)-3-cyclopropyl-2-(ethoxymethylidene)propane-1,3-dione is sourced from PubChem (CID 57278426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).