[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2,5-dimethylthiophene-3-carboxylate

C17H18O4S — CID 7648607

IUPAC[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2,5-dimethylthiophene-3-carboxylate
SMILESCOc1ccc(C(=O)[C@@H](C)OC(=O)c2cc(C)sc2C)cc1
InChIInChI=1S/C17H18O4S/c1-10-9-15(12(3)22-10)17(19)21-11(2)16(18)13-5-7-14(20-4)8-6-13/h5-9,11H,1-4H3/t11-/m1/s1
InChIKeyBNRONXHWBSMDIH-LLVKDONJSA-N
MW318.39 g/mol
LogP3.80
Rot. Bonds5

About [(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2,5-dimethylthiophene-3-carboxylate

[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2,5-dimethylthiophene-3-carboxylate (PubChem CID 7648607) has the molecular formula C17H18O4S and a molecular weight of 318.39 g/mol. Its IUPAC name is [(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2,5-dimethylthiophene-3-carboxylate
PubChem CID7648607
Molecular FormulaC17H18O4S
Molecular Weight318.39 g/mol
Exact Mass318.09
IUPAC Name[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2,5-dimethylthiophene-3-carboxylate
SMILESCOc1ccc(C(=O)[C@@H](C)OC(=O)c2cc(C)sc2C)cc1
InChIInChI=1S/C17H18O4S/c1-10-9-15(12(3)22-10)17(19)21-11(2)16(18)13-5-7-14(20-4)8-6-13/h5-9,11H,1-4H3/t11-/m1/s1
InChIKeyBNRONXHWBSMDIH-LLVKDONJSA-N
XLogP3.80
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.39
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2,5-dimethylthiophene-3-carboxylate
CID 8878223
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-hydroxybenzoate
CID 7484933
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 7954717
[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 2,5-dimethylthiophene-3-carboxylate
CID 8878303
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate
CID 8620507
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2,3,4-trimethoxybenzoate
CID 7758501
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-hydroxybenzoate
CID 7777198
[1-(4-methoxyphenyl)-1-oxopropan-2-yl] benzoate
CID 13123780
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate
CID 8837494
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 5-bromo-2-chlorobenzoate
CID 7950575
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3,5-dichlorobenzoate
CID 7724269
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-benzoylbenzoate
CID 7815167

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2,5-dimethylthiophene-3-carboxylate?
The IUPAC name of [(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2,5-dimethylthiophene-3-carboxylate (CID 7648607) is [(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for [(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for [(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2,5-dimethylthiophene-3-carboxylate is COc1ccc(C(=O)[C@@H](C)OC(=O)c2cc(C)sc2C)cc1.
What is the InChIKey of [(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2,5-dimethylthiophene-3-carboxylate?
The InChIKey is BNRONXHWBSMDIH-LLVKDONJSA-N. The full InChI is InChI=1S/C17H18O4S/c1-10-9-15(12(3)22-10)17(19)21-11(2)16(18)13-5-7-14(20-4)8-6-13/h5-9,11H,1-4H3/t11-/m1/s1.
What are the key properties of [(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2,5-dimethylthiophene-3-carboxylate?
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2,5-dimethylthiophene-3-carboxylate has a molecular weight of 318.39 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 7648607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).