(3-chloro-1-benzothiophen-2-yl)methyl 2-(3-methyl-4-oxophthalazin-1-yl)acetate

C20H15ClN2O3S — CID 24529824

IUPAC(3-chloro-1-benzothiophen-2-yl)methyl 2-(3-methyl-4-oxophthalazin-1-yl)acetate
SMILESCn1nc(CC(=O)OCc2sc3ccccc3c2Cl)c2ccccc2c1=O
InChIInChI=1S/C20H15ClN2O3S/c1-23-20(25)13-7-3-2-6-12(13)15(22-23)10-18(24)26-11-17-19(21)14-8-4-5-9-16(14)27-17/h2-9H,10-11H2,1H3
InChIKeyJWQCEDKRUZMNJP-UHFFFAOYSA-N
MW398.87 g/mol
LogP4.09
Rot. Bonds4

About (3-chloro-1-benzothiophen-2-yl)methyl 2-(3-methyl-4-oxophthalazin-1-yl)acetate

(3-chloro-1-benzothiophen-2-yl)methyl 2-(3-methyl-4-oxophthalazin-1-yl)acetate (PubChem CID 24529824) has the molecular formula C20H15ClN2O3S and a molecular weight of 398.87 g/mol. Its IUPAC name is (3-chloro-1-benzothiophen-2-yl)methyl 2-(3-methyl-4-oxophthalazin-1-yl)acetate.

Molecular Properties

Compound Name(3-chloro-1-benzothiophen-2-yl)methyl 2-(3-methyl-4-oxophthalazin-1-yl)acetate
PubChem CID24529824
Molecular FormulaC20H15ClN2O3S
Molecular Weight398.87 g/mol
Exact Mass398.05
IUPAC Name(3-chloro-1-benzothiophen-2-yl)methyl 2-(3-methyl-4-oxophthalazin-1-yl)acetate
SMILESCn1nc(CC(=O)OCc2sc3ccccc3c2Cl)c2ccccc2c1=O
InChIInChI=1S/C20H15ClN2O3S/c1-23-20(25)13-7-3-2-6-12(13)15(22-23)10-18(24)26-11-17-19(21)14-8-4-5-9-16(14)27-17/h2-9H,10-11H2,1H3
InChIKeyJWQCEDKRUZMNJP-UHFFFAOYSA-N
XLogP4.09
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.87
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3-chloro-1-benzothiophen-2-yl)methyl 2-(3-methyl-4-oxophthalazin-1-yl)acetate?
The IUPAC name of (3-chloro-1-benzothiophen-2-yl)methyl 2-(3-methyl-4-oxophthalazin-1-yl)acetate (CID 24529824) is (3-chloro-1-benzothiophen-2-yl)methyl 2-(3-methyl-4-oxophthalazin-1-yl)acetate.
What is the SMILES notation for (3-chloro-1-benzothiophen-2-yl)methyl 2-(3-methyl-4-oxophthalazin-1-yl)acetate?
The canonical SMILES for (3-chloro-1-benzothiophen-2-yl)methyl 2-(3-methyl-4-oxophthalazin-1-yl)acetate is Cn1nc(CC(=O)OCc2sc3ccccc3c2Cl)c2ccccc2c1=O.
What is the InChIKey of (3-chloro-1-benzothiophen-2-yl)methyl 2-(3-methyl-4-oxophthalazin-1-yl)acetate?
The InChIKey is JWQCEDKRUZMNJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN2O3S/c1-23-20(25)13-7-3-2-6-12(13)15(22-23)10-18(24)26-11-17-19(21)14-8-4-5-9-16(14)27-17/h2-9H,10-11H2,1H3.
What are the key properties of (3-chloro-1-benzothiophen-2-yl)methyl 2-(3-methyl-4-oxophthalazin-1-yl)acetate?
(3-chloro-1-benzothiophen-2-yl)methyl 2-(3-methyl-4-oxophthalazin-1-yl)acetate has a molecular weight of 398.87 g/mol, XLogP of 4.09, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-1-benzothiophen-2-yl)methyl 2-(3-methyl-4-oxophthalazin-1-yl)acetate is sourced from PubChem (CID 24529824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).