methyl 5-[(2-fluorophenyl)carbamoyl]-4-methyl-2-(propanoylamino)thiophene-3-carboxylate

C17H17FN2O4S — CID 1130885

IUPACmethyl 5-[(2-fluorophenyl)carbamoyl]-4-methyl-2-(propanoylamino)thiophene-3-carboxylate
SMILESCCC(=O)Nc1sc(C(=O)Nc2ccccc2F)c(C)c1C(=O)OC
InChIInChI=1S/C17H17FN2O4S/c1-4-12(21)20-16-13(17(23)24-3)9(2)14(25-16)15(22)19-11-8-6-5-7-10(11)18/h5-8H,4H2,1-3H3,(H,19,22)(H,20,21)
InChIKeyCZXJTBRKQXGRIH-UHFFFAOYSA-N
MW364.40 g/mol
LogP3.58
Rot. Bonds5

About methyl 5-[(2-fluorophenyl)carbamoyl]-4-methyl-2-(propanoylamino)thiophene-3-carboxylate

methyl 5-[(2-fluorophenyl)carbamoyl]-4-methyl-2-(propanoylamino)thiophene-3-carboxylate (PubChem CID 1130885) has the molecular formula C17H17FN2O4S and a molecular weight of 364.40 g/mol. Its IUPAC name is methyl 5-[(2-fluorophenyl)carbamoyl]-4-methyl-2-(propanoylamino)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(2-fluorophenyl)carbamoyl]-4-methyl-2-(propanoylamino)thiophene-3-carboxylate
PubChem CID1130885
Molecular FormulaC17H17FN2O4S
Molecular Weight364.40 g/mol
Exact Mass364.09
IUPAC Namemethyl 5-[(2-fluorophenyl)carbamoyl]-4-methyl-2-(propanoylamino)thiophene-3-carboxylate
SMILESCCC(=O)Nc1sc(C(=O)Nc2ccccc2F)c(C)c1C(=O)OC
InChIInChI=1S/C17H17FN2O4S/c1-4-12(21)20-16-13(17(23)24-3)9(2)14(25-16)15(22)19-11-8-6-5-7-10(11)18/h5-8H,4H2,1-3H3,(H,19,22)(H,20,21)
InChIKeyCZXJTBRKQXGRIH-UHFFFAOYSA-N
XLogP3.58
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2-fluorophenyl)carbamoyl]-4-methyl-2-(propanoylamino)thiophene-3-carboxylate?
The IUPAC name of methyl 5-[(2-fluorophenyl)carbamoyl]-4-methyl-2-(propanoylamino)thiophene-3-carboxylate (CID 1130885) is methyl 5-[(2-fluorophenyl)carbamoyl]-4-methyl-2-(propanoylamino)thiophene-3-carboxylate.
What is the SMILES notation for methyl 5-[(2-fluorophenyl)carbamoyl]-4-methyl-2-(propanoylamino)thiophene-3-carboxylate?
The canonical SMILES for methyl 5-[(2-fluorophenyl)carbamoyl]-4-methyl-2-(propanoylamino)thiophene-3-carboxylate is CCC(=O)Nc1sc(C(=O)Nc2ccccc2F)c(C)c1C(=O)OC.
What is the InChIKey of methyl 5-[(2-fluorophenyl)carbamoyl]-4-methyl-2-(propanoylamino)thiophene-3-carboxylate?
The InChIKey is CZXJTBRKQXGRIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O4S/c1-4-12(21)20-16-13(17(23)24-3)9(2)14(25-16)15(22)19-11-8-6-5-7-10(11)18/h5-8H,4H2,1-3H3,(H,19,22)(H,20,21).
What are the key properties of methyl 5-[(2-fluorophenyl)carbamoyl]-4-methyl-2-(propanoylamino)thiophene-3-carboxylate?
methyl 5-[(2-fluorophenyl)carbamoyl]-4-methyl-2-(propanoylamino)thiophene-3-carboxylate has a molecular weight of 364.40 g/mol, XLogP of 3.58, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(2-fluorophenyl)carbamoyl]-4-methyl-2-(propanoylamino)thiophene-3-carboxylate is sourced from PubChem (CID 1130885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).