methyl 2-[4-(1-methylimidazole-2-carbonyl)quinolin-2-yl]sulfanylacetate

C17H15N3O3S — CID 2998523

IUPACmethyl 2-[4-(1-methylimidazole-2-carbonyl)quinolin-2-yl]sulfanylacetate
SMILESCOC(=O)CSc1cc(C(=O)c2nccn2C)c2ccccc2n1
InChIInChI=1S/C17H15N3O3S/c1-20-8-7-18-17(20)16(22)12-9-14(24-10-15(21)23-2)19-13-6-4-3-5-11(12)13/h3-9H,10H2,1-2H3
InChIKeyAJMDVHMSDKRGOO-UHFFFAOYSA-N
MW341.39 g/mol
LogP2.46
Rot. Bonds5

About methyl 2-[4-(1-methylimidazole-2-carbonyl)quinolin-2-yl]sulfanylacetate

methyl 2-[4-(1-methylimidazole-2-carbonyl)quinolin-2-yl]sulfanylacetate (PubChem CID 2998523) has the molecular formula C17H15N3O3S and a molecular weight of 341.39 g/mol. Its IUPAC name is methyl 2-[4-(1-methylimidazole-2-carbonyl)quinolin-2-yl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[4-(1-methylimidazole-2-carbonyl)quinolin-2-yl]sulfanylacetate
PubChem CID2998523
Molecular FormulaC17H15N3O3S
Molecular Weight341.39 g/mol
Exact Mass341.08
IUPAC Namemethyl 2-[4-(1-methylimidazole-2-carbonyl)quinolin-2-yl]sulfanylacetate
SMILESCOC(=O)CSc1cc(C(=O)c2nccn2C)c2ccccc2n1
InChIInChI=1S/C17H15N3O3S/c1-20-8-7-18-17(20)16(22)12-9-14(24-10-15(21)23-2)19-13-6-4-3-5-11(12)13/h3-9H,10H2,1-2H3
InChIKeyAJMDVHMSDKRGOO-UHFFFAOYSA-N
XLogP2.46
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2-ethoxyphenyl)-2-[4-(1-methylimidazole-2-carbonyl)quinolin-2-yl]sulfanylacetamide
CID 3648877
N-(2,5-dimethoxyphenyl)-2-[4-(1-methylimidazole-2-carbonyl)quinolin-2-yl]sulfanylacetamide
CID 4670794
1-(2-methyl-2,3-dihydroindol-1-yl)-2-[4-(1-methylimidazole-2-carbonyl)quinolin-2-yl]sulfanylethanone
CID 4880872
(1-methylimidazol-2-yl)-[2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]quinolin-4-yl]methanone
CID 25352093
2-(2-ethoxy-2-oxoethyl)sulfanylquinoline-4-carboxylate
CID 5067222
methyl 2-(2,4-diphenylquinolin-3-yl)sulfanylacetate
CID 73356894
methyl 2-(6-chloro-2-phenylpyrimidin-4-yl)sulfanylacetate
CID 112559696
N-cyclopropyl-2-[2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl]sulfanylquinoline-4-carboxamide
CID 46645921
[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-(4-methylquinolin-2-yl)sulfanylacetate
CID 7175203
(2-methoxy-3-pyridinyl)-(1-methylimidazol-2-yl)methanone
CID 62876172
N-cyclopropyl-2-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]sulfanylquinoline-4-carboxamide
CID 17413281
methyl 1-(benzenesulfonyl)-2-(1-methylimidazole-2-carbonyl)indole-3-carboxylate
CID 59030364

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(1-methylimidazole-2-carbonyl)quinolin-2-yl]sulfanylacetate?
The IUPAC name of methyl 2-[4-(1-methylimidazole-2-carbonyl)quinolin-2-yl]sulfanylacetate (CID 2998523) is methyl 2-[4-(1-methylimidazole-2-carbonyl)quinolin-2-yl]sulfanylacetate.
What is the SMILES notation for methyl 2-[4-(1-methylimidazole-2-carbonyl)quinolin-2-yl]sulfanylacetate?
The canonical SMILES for methyl 2-[4-(1-methylimidazole-2-carbonyl)quinolin-2-yl]sulfanylacetate is COC(=O)CSc1cc(C(=O)c2nccn2C)c2ccccc2n1.
What is the InChIKey of methyl 2-[4-(1-methylimidazole-2-carbonyl)quinolin-2-yl]sulfanylacetate?
The InChIKey is AJMDVHMSDKRGOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O3S/c1-20-8-7-18-17(20)16(22)12-9-14(24-10-15(21)23-2)19-13-6-4-3-5-11(12)13/h3-9H,10H2,1-2H3.
What are the key properties of methyl 2-[4-(1-methylimidazole-2-carbonyl)quinolin-2-yl]sulfanylacetate?
methyl 2-[4-(1-methylimidazole-2-carbonyl)quinolin-2-yl]sulfanylacetate has a molecular weight of 341.39 g/mol, XLogP of 2.46, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(1-methylimidazole-2-carbonyl)quinolin-2-yl]sulfanylacetate is sourced from PubChem (CID 2998523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).