[2-(5-bromothiophen-2-yl)-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate

C18H15BrN2O4S2 — CID 31751130

IUPAC[2-(5-bromothiophen-2-yl)-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate
SMILESCc1noc(C)c1CSc1ncccc1C(=O)OCC(=O)c1ccc(Br)s1
InChIInChI=1S/C18H15BrN2O4S2/c1-10-13(11(2)25-21-10)9-26-17-12(4-3-7-20-17)18(23)24-8-14(22)15-5-6-16(19)27-15/h3-7H,8-9H2,1-2H3
InChIKeyMECOEKVMTCXSJS-UHFFFAOYSA-N
MW467.37 g/mol
LogP4.84
Rot. Bonds7

About [2-(5-bromothiophen-2-yl)-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate

[2-(5-bromothiophen-2-yl)-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate (PubChem CID 31751130) has the molecular formula C18H15BrN2O4S2 and a molecular weight of 467.37 g/mol. Its IUPAC name is [2-(5-bromothiophen-2-yl)-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate.

Molecular Properties

Compound Name[2-(5-bromothiophen-2-yl)-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate
PubChem CID31751130
Molecular FormulaC18H15BrN2O4S2
Molecular Weight467.37 g/mol
Exact Mass465.97
IUPAC Name[2-(5-bromothiophen-2-yl)-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate
SMILESCc1noc(C)c1CSc1ncccc1C(=O)OCC(=O)c1ccc(Br)s1
InChIInChI=1S/C18H15BrN2O4S2/c1-10-13(11(2)25-21-10)9-26-17-12(4-3-7-20-17)18(23)24-8-14(22)15-5-6-16(19)27-15/h3-7H,8-9H2,1-2H3
InChIKeyMECOEKVMTCXSJS-UHFFFAOYSA-N
XLogP4.84
TPSA82.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.37
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [2-(5-bromothiophen-2-yl)-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate with MolForge

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Related Compounds

[2-(tert-butylamino)-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate
CID 18192501
[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate
CID 31752041
[2-(4-acetamidoanilino)-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate
CID 31751139
[2-[benzyl(methyl)amino]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate
CID 31751013
(5-methyl-1,2-oxazol-3-yl)methyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate
CID 8815152
[2-[4-(hexanoylamino)phenyl]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate
CID 43027128
2-(2-chlorophenoxy)ethyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate
CID 31751566
(4-bromo-2-fluorophenyl) 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate
CID 55364108
cyclohexyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate
CID 78802072
[2-oxo-2-(4-propan-2-yloxycarbonylanilino)ethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate
CID 31751958
[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate
CID 31750999
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate
CID 31751332

Frequently Asked Questions

What is the IUPAC name of [2-(5-bromothiophen-2-yl)-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate?
The IUPAC name of [2-(5-bromothiophen-2-yl)-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate (CID 31751130) is [2-(5-bromothiophen-2-yl)-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate.
What is the SMILES notation for [2-(5-bromothiophen-2-yl)-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate?
The canonical SMILES for [2-(5-bromothiophen-2-yl)-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate is Cc1noc(C)c1CSc1ncccc1C(=O)OCC(=O)c1ccc(Br)s1.
What is the InChIKey of [2-(5-bromothiophen-2-yl)-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate?
The InChIKey is MECOEKVMTCXSJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN2O4S2/c1-10-13(11(2)25-21-10)9-26-17-12(4-3-7-20-17)18(23)24-8-14(22)15-5-6-16(19)27-15/h3-7H,8-9H2,1-2H3.
What are the key properties of [2-(5-bromothiophen-2-yl)-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate?
[2-(5-bromothiophen-2-yl)-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate has a molecular weight of 467.37 g/mol, XLogP of 4.84, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-bromothiophen-2-yl)-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate is sourced from PubChem (CID 31751130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).