2-[3-[(4-chloro-1-benzothiophen-2-yl)methyl]-4-oxophthalazin-1-yl]acetic acid

C19H13ClN2O3S — CID 15133840

IUPAC2-[3-[(4-chloro-1-benzothiophen-2-yl)methyl]-4-oxophthalazin-1-yl]acetic acid
SMILESO=C(O)Cc1nn(Cc2cc3c(Cl)cccc3s2)c(=O)c2ccccc12
InChIInChI=1S/C19H13ClN2O3S/c20-15-6-3-7-17-14(15)8-11(26-17)10-22-19(25)13-5-2-1-4-12(13)16(21-22)9-18(23)24/h1-8H,9-10H2,(H,23,24)
InChIKeyQMWKWJYTQKFXHQ-UHFFFAOYSA-N
MW384.84 g/mol
LogP3.94
Rot. Bonds4

About 2-[3-[(4-chloro-1-benzothiophen-2-yl)methyl]-4-oxophthalazin-1-yl]acetic acid

2-[3-[(4-chloro-1-benzothiophen-2-yl)methyl]-4-oxophthalazin-1-yl]acetic acid (PubChem CID 15133840) has the molecular formula C19H13ClN2O3S and a molecular weight of 384.84 g/mol. Its IUPAC name is 2-[3-[(4-chloro-1-benzothiophen-2-yl)methyl]-4-oxophthalazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[(4-chloro-1-benzothiophen-2-yl)methyl]-4-oxophthalazin-1-yl]acetic acid
PubChem CID15133840
Molecular FormulaC19H13ClN2O3S
Molecular Weight384.84 g/mol
Exact Mass384.03
IUPAC Name2-[3-[(4-chloro-1-benzothiophen-2-yl)methyl]-4-oxophthalazin-1-yl]acetic acid
SMILESO=C(O)Cc1nn(Cc2cc3c(Cl)cccc3s2)c(=O)c2ccccc12
InChIInChI=1S/C19H13ClN2O3S/c20-15-6-3-7-17-14(15)8-11(26-17)10-22-19(25)13-5-2-1-4-12(13)16(21-22)9-18(23)24/h1-8H,9-10H2,(H,23,24)
InChIKeyQMWKWJYTQKFXHQ-UHFFFAOYSA-N
XLogP3.94
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.84
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-(1-Benzothiophen-2-ylmethyl)-4-oxophthalazin-1-yl]acetic acid
CID 15133839
2-[3-[(5-Fluoro-1-benzothiophen-2-yl)methyl]-4-oxophthalazin-1-yl]acetic acid
CID 15133841
[3-(5-Chloro-benzo[b]thiophen-2-ylmethyl)-4-oxo-3,4-dihydro-phthalazin-1-yl]-acetic acid
CID 15133842
[3-(5-Bromo-benzo[b]thiophen-2-ylmethyl)-4-oxo-3,4-dihydro-phthalazin-1-yl]-acetic acid
CID 15133843
2-[3-[(5-Chloro-1-benzothiophen-3-yl)methyl]-4-oxothieno[3,4-d]pyridazin-1-yl]acetic acid
CID 132259476
4-[(3-Chloro-1-benzothiophene-2-carbonyl)hydrazinylidene]-4-phenylbutanoic acid
CID 3266637
(4E)-4-[(3-chloro-1-benzothiophene-2-carbonyl)hydrazinylidene]-4-phenylbutanoic acid
CID 5777386
(4Z)-4-[(3-chloro-1-benzothiophene-2-carbonyl)hydrazinylidene]-4-phenylbutanoic acid
CID 9662059
(3-Chloro-1-benzothiophen-2-yl)methyl 2-(3-methyl-4-oxophthalazin-1-yl)acetate
CID 24529824
2-[(3-Chloro-1-benzothiophen-2-yl)methyl]phthalazin-1-one
CID 39981678
3-[(5-Chlorothiophen-2-yl)methyl]-4-oxophthalazine-1-carboxylic acid
CID 43397441

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-chloro-1-benzothiophen-2-yl)methyl]-4-oxophthalazin-1-yl]acetic acid?
The IUPAC name of 2-[3-[(4-chloro-1-benzothiophen-2-yl)methyl]-4-oxophthalazin-1-yl]acetic acid (CID 15133840) is 2-[3-[(4-chloro-1-benzothiophen-2-yl)methyl]-4-oxophthalazin-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[(4-chloro-1-benzothiophen-2-yl)methyl]-4-oxophthalazin-1-yl]acetic acid?
The canonical SMILES for 2-[3-[(4-chloro-1-benzothiophen-2-yl)methyl]-4-oxophthalazin-1-yl]acetic acid is O=C(O)Cc1nn(Cc2cc3c(Cl)cccc3s2)c(=O)c2ccccc12.
What is the InChIKey of 2-[3-[(4-chloro-1-benzothiophen-2-yl)methyl]-4-oxophthalazin-1-yl]acetic acid?
The InChIKey is QMWKWJYTQKFXHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClN2O3S/c20-15-6-3-7-17-14(15)8-11(26-17)10-22-19(25)13-5-2-1-4-12(13)16(21-22)9-18(23)24/h1-8H,9-10H2,(H,23,24).
What are the key properties of 2-[3-[(4-chloro-1-benzothiophen-2-yl)methyl]-4-oxophthalazin-1-yl]acetic acid?
2-[3-[(4-chloro-1-benzothiophen-2-yl)methyl]-4-oxophthalazin-1-yl]acetic acid has a molecular weight of 384.84 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-chloro-1-benzothiophen-2-yl)methyl]-4-oxophthalazin-1-yl]acetic acid is sourced from PubChem (CID 15133840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).