methyl 5-[cyclopropyl(2,2-difluoroethyl)carbamoyl]thiophene-2-carboxylate

C12H13F2NO3S — CID 56782513

IUPACmethyl 5-[cyclopropyl(2,2-difluoroethyl)carbamoyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(C(=O)N(CC(F)F)C2CC2)s1
InChIInChI=1S/C12H13F2NO3S/c1-18-12(17)9-5-4-8(19-9)11(16)15(6-10(13)14)7-2-3-7/h4-5,7,10H,2-3,6H2,1H3
InChIKeyVFFSSPDNWNGPKU-UHFFFAOYSA-N
MW289.30 g/mol
LogP2.40
Rot. Bonds5

About methyl 5-[cyclopropyl(2,2-difluoroethyl)carbamoyl]thiophene-2-carboxylate

methyl 5-[cyclopropyl(2,2-difluoroethyl)carbamoyl]thiophene-2-carboxylate (PubChem CID 56782513) has the molecular formula C12H13F2NO3S and a molecular weight of 289.30 g/mol. Its IUPAC name is methyl 5-[cyclopropyl(2,2-difluoroethyl)carbamoyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[cyclopropyl(2,2-difluoroethyl)carbamoyl]thiophene-2-carboxylate
PubChem CID56782513
Molecular FormulaC12H13F2NO3S
Molecular Weight289.30 g/mol
Exact Mass289.06
IUPAC Namemethyl 5-[cyclopropyl(2,2-difluoroethyl)carbamoyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(C(=O)N(CC(F)F)C2CC2)s1
InChIInChI=1S/C12H13F2NO3S/c1-18-12(17)9-5-4-8(19-9)11(16)15(6-10(13)14)7-2-3-7/h4-5,7,10H,2-3,6H2,1H3
InChIKeyVFFSSPDNWNGPKU-UHFFFAOYSA-N
XLogP2.40
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[cyclopropyl(2,2-difluoroethyl)carbamoyl]thiophene-2-carboxylate?
The IUPAC name of methyl 5-[cyclopropyl(2,2-difluoroethyl)carbamoyl]thiophene-2-carboxylate (CID 56782513) is methyl 5-[cyclopropyl(2,2-difluoroethyl)carbamoyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[cyclopropyl(2,2-difluoroethyl)carbamoyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-[cyclopropyl(2,2-difluoroethyl)carbamoyl]thiophene-2-carboxylate is COC(=O)c1ccc(C(=O)N(CC(F)F)C2CC2)s1.
What is the InChIKey of methyl 5-[cyclopropyl(2,2-difluoroethyl)carbamoyl]thiophene-2-carboxylate?
The InChIKey is VFFSSPDNWNGPKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO3S/c1-18-12(17)9-5-4-8(19-9)11(16)15(6-10(13)14)7-2-3-7/h4-5,7,10H,2-3,6H2,1H3.
What are the key properties of methyl 5-[cyclopropyl(2,2-difluoroethyl)carbamoyl]thiophene-2-carboxylate?
methyl 5-[cyclopropyl(2,2-difluoroethyl)carbamoyl]thiophene-2-carboxylate has a molecular weight of 289.30 g/mol, XLogP of 2.40, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[cyclopropyl(2,2-difluoroethyl)carbamoyl]thiophene-2-carboxylate is sourced from PubChem (CID 56782513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).