[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate

C17H18ClN3O3S — CID 42039741

IUPAC[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate
SMILESCSc1ncc(Cl)c(C(=O)OCC(=O)c2cc(C)n(C3CC3)c2C)n1
InChIInChI=1S/C17H18ClN3O3S/c1-9-6-12(10(2)21(9)11-4-5-11)14(22)8-24-16(23)15-13(18)7-19-17(20-15)25-3/h6-7,11H,4-5,8H2,1-3H3
InChIKeyKIXOFWGGAOBHNI-UHFFFAOYSA-N
MW379.87 g/mol
LogP3.64
Rot. Bonds6

About [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate

[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate (PubChem CID 42039741) has the molecular formula C17H18ClN3O3S and a molecular weight of 379.87 g/mol. Its IUPAC name is [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate.

Molecular Properties

Compound Name[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate
PubChem CID42039741
Molecular FormulaC17H18ClN3O3S
Molecular Weight379.87 g/mol
Exact Mass379.08
IUPAC Name[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate
SMILESCSc1ncc(Cl)c(C(=O)OCC(=O)c2cc(C)n(C3CC3)c2C)n1
InChIInChI=1S/C17H18ClN3O3S/c1-9-6-12(10(2)21(9)11-4-5-11)14(22)8-24-16(23)15-13(18)7-19-17(20-15)25-3/h6-7,11H,4-5,8H2,1-3H3
InChIKeyKIXOFWGGAOBHNI-UHFFFAOYSA-N
XLogP3.64
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.87
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-chlorobenzoate
CID 2624452
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 8017803
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 8765561
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-methylsulfanyl-3-phenylimidazole-4-carboxylate
CID 29487042
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
CID 8672678
[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate
CID 46817291
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate
CID 7541662
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 2682237
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 5-methylfuran-2-carboxylate
CID 42979588
2-(4-chloro-2-methylphenoxy)-1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 110656262
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 5-amino-3-methyl-1,2-thiazole-4-carboxylate
CID 8646840
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-bromo-2-fluorobenzoate
CID 9388018

Frequently Asked Questions

What is the IUPAC name of [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate?
The IUPAC name of [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate (CID 42039741) is [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate.
What is the SMILES notation for [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate?
The canonical SMILES for [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate is CSc1ncc(Cl)c(C(=O)OCC(=O)c2cc(C)n(C3CC3)c2C)n1.
What is the InChIKey of [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate?
The InChIKey is KIXOFWGGAOBHNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O3S/c1-9-6-12(10(2)21(9)11-4-5-11)14(22)8-24-16(23)15-13(18)7-19-17(20-15)25-3/h6-7,11H,4-5,8H2,1-3H3.
What are the key properties of [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate?
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate has a molecular weight of 379.87 g/mol, XLogP of 3.64, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate is sourced from PubChem (CID 42039741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).