ethyl 2-[3-(3,3-difluorocyclobutyl)-2-oxopropyl]-4-methylthiophene-3-carboxylate

C15H18F2O3S — CID 161287594

IUPACethyl 2-[3-(3,3-difluorocyclobutyl)-2-oxopropyl]-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(C)csc1CC(=O)CC1CC(F)(F)C1
InChIInChI=1S/C15H18F2O3S/c1-3-20-14(19)13-9(2)8-21-12(13)5-11(18)4-10-6-15(16,17)7-10/h8,10H,3-7H2,1-2H3
InChIKeyVFXPOEHGCOCNOI-UHFFFAOYSA-N
MW316.37 g/mol
LogP3.78
Rot. Bonds6

About ethyl 2-[3-(3,3-difluorocyclobutyl)-2-oxopropyl]-4-methylthiophene-3-carboxylate

ethyl 2-[3-(3,3-difluorocyclobutyl)-2-oxopropyl]-4-methylthiophene-3-carboxylate (PubChem CID 161287594) has the molecular formula C15H18F2O3S and a molecular weight of 316.37 g/mol. Its IUPAC name is ethyl 2-[3-(3,3-difluorocyclobutyl)-2-oxopropyl]-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3-(3,3-difluorocyclobutyl)-2-oxopropyl]-4-methylthiophene-3-carboxylate
PubChem CID161287594
Molecular FormulaC15H18F2O3S
Molecular Weight316.37 g/mol
Exact Mass316.09
IUPAC Nameethyl 2-[3-(3,3-difluorocyclobutyl)-2-oxopropyl]-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(C)csc1CC(=O)CC1CC(F)(F)C1
InChIInChI=1S/C15H18F2O3S/c1-3-20-14(19)13-9(2)8-21-12(13)5-11(18)4-10-6-15(16,17)7-10/h8,10H,3-7H2,1-2H3
InChIKeyVFXPOEHGCOCNOI-UHFFFAOYSA-N
XLogP3.78
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.37
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-amino-4-(3,3-difluorocyclobutyl)thiophene-3-carboxylate
CID 139391371
ethyl 2-(methoxycarbonylamino)-4-methylthiophene-3-carboxylate
CID 59636673
ethyl 2-(cyclobutylcarbamoylamino)-4-methylthiophene-3-carboxylate
CID 134366408
ethyl 2-amino-3-(3,3-difluorocyclobutyl)propanoate
CID 138987441
ethyl 1-[(3,3-difluorocyclobutyl)methyl]pyrazole-4-carboxylate
CID 122240406
ethyl 3-iodo-4-methylthiophene-2-carboxylate
CID 131132175
ethyl 2-amino-4-(fluoromethyl)thiophene-3-carboxylate
CID 70892196
ethyl 4-methyl-2-(1,1,1-trifluoropropan-2-ylcarbamoylamino)thiophene-3-carboxylate
CID 122574769
ethyl 2-[(2-chloroacetyl)amino]-4-methylthiophene-3-carboxylate
CID 2777457
ethyl 2-[(2,2-dichloroacetyl)amino]-4-methylthiophene-3-carboxylate
CID 2777458
ethyl 2-[(2-methoxycyclopropyl)carbamoylamino]-4-methylthiophene-3-carboxylate
CID 134366435
ethyl 7-hydroxy-3-methyl-5-oxo-4H-thieno[3,2-b]pyridine-6-carboxylate
CID 54686579

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(3,3-difluorocyclobutyl)-2-oxopropyl]-4-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[3-(3,3-difluorocyclobutyl)-2-oxopropyl]-4-methylthiophene-3-carboxylate (CID 161287594) is ethyl 2-[3-(3,3-difluorocyclobutyl)-2-oxopropyl]-4-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[3-(3,3-difluorocyclobutyl)-2-oxopropyl]-4-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[3-(3,3-difluorocyclobutyl)-2-oxopropyl]-4-methylthiophene-3-carboxylate is CCOC(=O)c1c(C)csc1CC(=O)CC1CC(F)(F)C1.
What is the InChIKey of ethyl 2-[3-(3,3-difluorocyclobutyl)-2-oxopropyl]-4-methylthiophene-3-carboxylate?
The InChIKey is VFXPOEHGCOCNOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F2O3S/c1-3-20-14(19)13-9(2)8-21-12(13)5-11(18)4-10-6-15(16,17)7-10/h8,10H,3-7H2,1-2H3.
What are the key properties of ethyl 2-[3-(3,3-difluorocyclobutyl)-2-oxopropyl]-4-methylthiophene-3-carboxylate?
ethyl 2-[3-(3,3-difluorocyclobutyl)-2-oxopropyl]-4-methylthiophene-3-carboxylate has a molecular weight of 316.37 g/mol, XLogP of 3.78, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(3,3-difluorocyclobutyl)-2-oxopropyl]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 161287594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).