methyl 3-(2-phenylbutanoylamino)thiophene-2-carboxylate

C16H17NO3S — CID 2930707

IUPACmethyl 3-(2-phenylbutanoylamino)thiophene-2-carboxylate
SMILESCCC(C(=O)Nc1ccsc1C(=O)OC)c1ccccc1
InChIInChI=1S/C16H17NO3S/c1-3-12(11-7-5-4-6-8-11)15(18)17-13-9-10-21-14(13)16(19)20-2/h4-10,12H,3H2,1-2H3,(H,17,18)
InChIKeyMNLUVYTTZIYEAX-UHFFFAOYSA-N
MW303.38 g/mol
LogP3.67
Rot. Bonds5

About methyl 3-(2-phenylbutanoylamino)thiophene-2-carboxylate

methyl 3-(2-phenylbutanoylamino)thiophene-2-carboxylate (PubChem CID 2930707) has the molecular formula C16H17NO3S and a molecular weight of 303.38 g/mol. Its IUPAC name is methyl 3-(2-phenylbutanoylamino)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2-phenylbutanoylamino)thiophene-2-carboxylate
PubChem CID2930707
Molecular FormulaC16H17NO3S
Molecular Weight303.38 g/mol
Exact Mass303.09
IUPAC Namemethyl 3-(2-phenylbutanoylamino)thiophene-2-carboxylate
SMILESCCC(C(=O)Nc1ccsc1C(=O)OC)c1ccccc1
InChIInChI=1S/C16H17NO3S/c1-3-12(11-7-5-4-6-8-11)15(18)17-13-9-10-21-14(13)16(19)20-2/h4-10,12H,3H2,1-2H3,(H,17,18)
InChIKeyMNLUVYTTZIYEAX-UHFFFAOYSA-N
XLogP3.67
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-phenylbutanoylamino)thiophene-2-carboxylate?
The IUPAC name of methyl 3-(2-phenylbutanoylamino)thiophene-2-carboxylate (CID 2930707) is methyl 3-(2-phenylbutanoylamino)thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-(2-phenylbutanoylamino)thiophene-2-carboxylate?
The canonical SMILES for methyl 3-(2-phenylbutanoylamino)thiophene-2-carboxylate is CCC(C(=O)Nc1ccsc1C(=O)OC)c1ccccc1.
What is the InChIKey of methyl 3-(2-phenylbutanoylamino)thiophene-2-carboxylate?
The InChIKey is MNLUVYTTZIYEAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3S/c1-3-12(11-7-5-4-6-8-11)15(18)17-13-9-10-21-14(13)16(19)20-2/h4-10,12H,3H2,1-2H3,(H,17,18).
What are the key properties of methyl 3-(2-phenylbutanoylamino)thiophene-2-carboxylate?
methyl 3-(2-phenylbutanoylamino)thiophene-2-carboxylate has a molecular weight of 303.38 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-phenylbutanoylamino)thiophene-2-carboxylate is sourced from PubChem (CID 2930707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).