methyl 2-[1-[(4-chlorophthalazin-1-yl)sulfanylmethyl]cyclopropyl]acetate

C15H15ClN2O2S — CID 107777562

IUPACmethyl 2-[1-[(4-chlorophthalazin-1-yl)sulfanylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CSc2nnc(Cl)c3ccccc23)CC1
InChIInChI=1S/C15H15ClN2O2S/c1-20-12(19)8-15(6-7-15)9-21-14-11-5-3-2-4-10(11)13(16)17-18-14/h2-5H,6-9H2,1H3
InChIKeyHOZVUANJZXHZPO-UHFFFAOYSA-N
MW322.82 g/mol
LogP3.72
Rot. Bonds5

About methyl 2-[1-[(4-chlorophthalazin-1-yl)sulfanylmethyl]cyclopropyl]acetate

methyl 2-[1-[(4-chlorophthalazin-1-yl)sulfanylmethyl]cyclopropyl]acetate (PubChem CID 107777562) has the molecular formula C15H15ClN2O2S and a molecular weight of 322.82 g/mol. Its IUPAC name is methyl 2-[1-[(4-chlorophthalazin-1-yl)sulfanylmethyl]cyclopropyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[(4-chlorophthalazin-1-yl)sulfanylmethyl]cyclopropyl]acetate
PubChem CID107777562
Molecular FormulaC15H15ClN2O2S
Molecular Weight322.82 g/mol
Exact Mass322.05
IUPAC Namemethyl 2-[1-[(4-chlorophthalazin-1-yl)sulfanylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CSc2nnc(Cl)c3ccccc23)CC1
InChIInChI=1S/C15H15ClN2O2S/c1-20-12(19)8-15(6-7-15)9-21-14-11-5-3-2-4-10(11)13(16)17-18-14/h2-5H,6-9H2,1H3
InChIKeyHOZVUANJZXHZPO-UHFFFAOYSA-N
XLogP3.72
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.82
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[1-[(3-methylquinolin-2-yl)sulfanylmethyl]cyclopropyl]acetate
CID 107777068
methyl 2-[1-[(5-bromo-6-chloropyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate
CID 114071822
methyl 2-[1-[(3-amino-6-carbamoyl-2-pyridinyl)sulfanylmethyl]cyclopropyl]acetate
CID 107778059
methyl 2-[1-(thieno[3,2-c]pyridin-4-ylsulfanylmethyl)cyclopropyl]acetate
CID 107776910
methyl 2-(4-chlorophthalazin-1-yl)acetate
CID 117272900
methyl 2-[1-(quinazolin-2-ylsulfanylmethyl)cyclopropyl]acetate
CID 107777058
methyl 2-[1-[(3-formylimidazo[1,2-a]pyridin-2-yl)sulfanylmethyl]cyclopropyl]acetate
CID 107778330
5-chloro-6-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]pyridine-3-carboxylic acid
CID 107777172
methyl 2-[1-[[2-[(1S)-1-aminoethyl]phenyl]sulfanylmethyl]cyclopropyl]acetate
CID 107777532
methyl 2-[1-[[2-[(1S)-1-hydroxyethyl]phenyl]sulfanylmethyl]cyclopropyl]acetate
CID 107778461
ethyl 2-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]pyridine-3-carboxylate
CID 107776900
methyl 2-[1-[[2-(trifluoromethyl)phenyl]sulfanylmethyl]cyclopropyl]acetate
CID 107777110

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[(4-chlorophthalazin-1-yl)sulfanylmethyl]cyclopropyl]acetate?
The IUPAC name of methyl 2-[1-[(4-chlorophthalazin-1-yl)sulfanylmethyl]cyclopropyl]acetate (CID 107777562) is methyl 2-[1-[(4-chlorophthalazin-1-yl)sulfanylmethyl]cyclopropyl]acetate.
What is the SMILES notation for methyl 2-[1-[(4-chlorophthalazin-1-yl)sulfanylmethyl]cyclopropyl]acetate?
The canonical SMILES for methyl 2-[1-[(4-chlorophthalazin-1-yl)sulfanylmethyl]cyclopropyl]acetate is COC(=O)CC1(CSc2nnc(Cl)c3ccccc23)CC1.
What is the InChIKey of methyl 2-[1-[(4-chlorophthalazin-1-yl)sulfanylmethyl]cyclopropyl]acetate?
The InChIKey is HOZVUANJZXHZPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O2S/c1-20-12(19)8-15(6-7-15)9-21-14-11-5-3-2-4-10(11)13(16)17-18-14/h2-5H,6-9H2,1H3.
What are the key properties of methyl 2-[1-[(4-chlorophthalazin-1-yl)sulfanylmethyl]cyclopropyl]acetate?
methyl 2-[1-[(4-chlorophthalazin-1-yl)sulfanylmethyl]cyclopropyl]acetate has a molecular weight of 322.82 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[(4-chlorophthalazin-1-yl)sulfanylmethyl]cyclopropyl]acetate is sourced from PubChem (CID 107777562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).