methyl 4-methyl-5-(phenylcarbamoyl)-2-(propanoylamino)thiophene-3-carboxylate

C17H18N2O4S — CID 829010

IUPACmethyl 4-methyl-5-(phenylcarbamoyl)-2-(propanoylamino)thiophene-3-carboxylate
SMILESCCC(=O)Nc1sc(C(=O)Nc2ccccc2)c(C)c1C(=O)OC
InChIInChI=1S/C17H18N2O4S/c1-4-12(20)19-16-13(17(22)23-3)10(2)14(24-16)15(21)18-11-8-6-5-7-9-11/h5-9H,4H2,1-3H3,(H,18,21)(H,19,20)
InChIKeyXHNALLLBFKRRJO-UHFFFAOYSA-N
MW346.41 g/mol
LogP3.44
Rot. Bonds5

About methyl 4-methyl-5-(phenylcarbamoyl)-2-(propanoylamino)thiophene-3-carboxylate

methyl 4-methyl-5-(phenylcarbamoyl)-2-(propanoylamino)thiophene-3-carboxylate (PubChem CID 829010) has the molecular formula C17H18N2O4S and a molecular weight of 346.41 g/mol. Its IUPAC name is methyl 4-methyl-5-(phenylcarbamoyl)-2-(propanoylamino)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-methyl-5-(phenylcarbamoyl)-2-(propanoylamino)thiophene-3-carboxylate
PubChem CID829010
Molecular FormulaC17H18N2O4S
Molecular Weight346.41 g/mol
Exact Mass346.10
IUPAC Namemethyl 4-methyl-5-(phenylcarbamoyl)-2-(propanoylamino)thiophene-3-carboxylate
SMILESCCC(=O)Nc1sc(C(=O)Nc2ccccc2)c(C)c1C(=O)OC
InChIInChI=1S/C17H18N2O4S/c1-4-12(20)19-16-13(17(22)23-3)10(2)14(24-16)15(21)18-11-8-6-5-7-9-11/h5-9H,4H2,1-3H3,(H,18,21)(H,19,20)
InChIKeyXHNALLLBFKRRJO-UHFFFAOYSA-N
XLogP3.44
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-5-(phenylcarbamoyl)-2-(propanoylamino)thiophene-3-carboxylate?
The IUPAC name of methyl 4-methyl-5-(phenylcarbamoyl)-2-(propanoylamino)thiophene-3-carboxylate (CID 829010) is methyl 4-methyl-5-(phenylcarbamoyl)-2-(propanoylamino)thiophene-3-carboxylate.
What is the SMILES notation for methyl 4-methyl-5-(phenylcarbamoyl)-2-(propanoylamino)thiophene-3-carboxylate?
The canonical SMILES for methyl 4-methyl-5-(phenylcarbamoyl)-2-(propanoylamino)thiophene-3-carboxylate is CCC(=O)Nc1sc(C(=O)Nc2ccccc2)c(C)c1C(=O)OC.
What is the InChIKey of methyl 4-methyl-5-(phenylcarbamoyl)-2-(propanoylamino)thiophene-3-carboxylate?
The InChIKey is XHNALLLBFKRRJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4S/c1-4-12(20)19-16-13(17(22)23-3)10(2)14(24-16)15(21)18-11-8-6-5-7-9-11/h5-9H,4H2,1-3H3,(H,18,21)(H,19,20).
What are the key properties of methyl 4-methyl-5-(phenylcarbamoyl)-2-(propanoylamino)thiophene-3-carboxylate?
methyl 4-methyl-5-(phenylcarbamoyl)-2-(propanoylamino)thiophene-3-carboxylate has a molecular weight of 346.41 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-5-(phenylcarbamoyl)-2-(propanoylamino)thiophene-3-carboxylate is sourced from PubChem (CID 829010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).