methyl 2-[1-[(3-amino-6-carbamoyl-2-pyridinyl)sulfanylmethyl]cyclopropyl]acetate

C13H17N3O3S — CID 107778059

IUPACmethyl 2-[1-[(3-amino-6-carbamoyl-2-pyridinyl)sulfanylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CSc2nc(C(N)=O)ccc2N)CC1
InChIInChI=1S/C13H17N3O3S/c1-19-10(17)6-13(4-5-13)7-20-12-8(14)2-3-9(16-12)11(15)18/h2-3H,4-7,14H2,1H3,(H2,15,18)
InChIKeyZFQUFONEQFEJGZ-UHFFFAOYSA-N
MW295.36 g/mol
LogP1.20
Rot. Bonds6

About methyl 2-[1-[(3-amino-6-carbamoyl-2-pyridinyl)sulfanylmethyl]cyclopropyl]acetate

methyl 2-[1-[(3-amino-6-carbamoyl-2-pyridinyl)sulfanylmethyl]cyclopropyl]acetate (PubChem CID 107778059) has the molecular formula C13H17N3O3S and a molecular weight of 295.36 g/mol. Its IUPAC name is methyl 2-[1-[(3-amino-6-carbamoyl-2-pyridinyl)sulfanylmethyl]cyclopropyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[(3-amino-6-carbamoyl-2-pyridinyl)sulfanylmethyl]cyclopropyl]acetate
PubChem CID107778059
Molecular FormulaC13H17N3O3S
Molecular Weight295.36 g/mol
Exact Mass295.10
IUPAC Namemethyl 2-[1-[(3-amino-6-carbamoyl-2-pyridinyl)sulfanylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CSc2nc(C(N)=O)ccc2N)CC1
InChIInChI=1S/C13H17N3O3S/c1-19-10(17)6-13(4-5-13)7-20-12-8(14)2-3-9(16-12)11(15)18/h2-3H,4-7,14H2,1H3,(H2,15,18)
InChIKeyZFQUFONEQFEJGZ-UHFFFAOYSA-N
XLogP1.20
TPSA108.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[1-[(3,4-diaminophenyl)sulfanylmethyl]cyclopropyl]acetate
CID 107777302
methyl 2-[1-[[6-(dimethylcarbamoyl)pyridazin-3-yl]sulfanylmethyl]cyclopropyl]acetate
CID 107777050
methyl 2-[1-[(4-chlorophthalazin-1-yl)sulfanylmethyl]cyclopropyl]acetate
CID 107777562
methyl 2-[1-[(2-amino-6-methylpyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate
CID 114000538
methyl 2-[1-[(3-methylquinolin-2-yl)sulfanylmethyl]cyclopropyl]acetate
CID 107777068
methyl 2-[1-(thieno[3,2-c]pyridin-4-ylsulfanylmethyl)cyclopropyl]acetate
CID 107776910
methyl 2-[1-[(5-bromo-6-chloropyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate
CID 114071822
ethyl 2-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]pyridine-3-carboxylate
CID 107776900
methyl 2-[1-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanylmethyl]cyclopropyl]acetate
CID 107776902
methyl 2-[1-[(4-methylpyrimidin-2-yl)sulfanylmethyl]cyclopropyl]acetate
CID 107777017
methyl 2-[1-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylsulfanylmethyl)cyclopropyl]acetate
CID 107777125
methyl 2-[1-[[4-[(1S)-1-aminoethyl]phenyl]sulfanylmethyl]cyclopropyl]acetate
CID 107777523

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[(3-amino-6-carbamoyl-2-pyridinyl)sulfanylmethyl]cyclopropyl]acetate?
The IUPAC name of methyl 2-[1-[(3-amino-6-carbamoyl-2-pyridinyl)sulfanylmethyl]cyclopropyl]acetate (CID 107778059) is methyl 2-[1-[(3-amino-6-carbamoyl-2-pyridinyl)sulfanylmethyl]cyclopropyl]acetate.
What is the SMILES notation for methyl 2-[1-[(3-amino-6-carbamoyl-2-pyridinyl)sulfanylmethyl]cyclopropyl]acetate?
The canonical SMILES for methyl 2-[1-[(3-amino-6-carbamoyl-2-pyridinyl)sulfanylmethyl]cyclopropyl]acetate is COC(=O)CC1(CSc2nc(C(N)=O)ccc2N)CC1.
What is the InChIKey of methyl 2-[1-[(3-amino-6-carbamoyl-2-pyridinyl)sulfanylmethyl]cyclopropyl]acetate?
The InChIKey is ZFQUFONEQFEJGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3S/c1-19-10(17)6-13(4-5-13)7-20-12-8(14)2-3-9(16-12)11(15)18/h2-3H,4-7,14H2,1H3,(H2,15,18).
What are the key properties of methyl 2-[1-[(3-amino-6-carbamoyl-2-pyridinyl)sulfanylmethyl]cyclopropyl]acetate?
methyl 2-[1-[(3-amino-6-carbamoyl-2-pyridinyl)sulfanylmethyl]cyclopropyl]acetate has a molecular weight of 295.36 g/mol, XLogP of 1.20, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[(3-amino-6-carbamoyl-2-pyridinyl)sulfanylmethyl]cyclopropyl]acetate is sourced from PubChem (CID 107778059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).