methyl 5-methyl-2-(3-phenylpropanoylamino)thiophene-3-carboxylate

C16H17NO3S — CID 2971153

IUPACmethyl 5-methyl-2-(3-phenylpropanoylamino)thiophene-3-carboxylate
SMILESCOC(=O)c1cc(C)sc1NC(=O)CCc1ccccc1
InChIInChI=1S/C16H17NO3S/c1-11-10-13(16(19)20-2)15(21-11)17-14(18)9-8-12-6-4-3-5-7-12/h3-7,10H,8-9H2,1-2H3,(H,17,18)
InChIKeySNTKPEHGFQSHQC-UHFFFAOYSA-N
MW303.38 g/mol
LogP3.41
Rot. Bonds5

About methyl 5-methyl-2-(3-phenylpropanoylamino)thiophene-3-carboxylate

methyl 5-methyl-2-(3-phenylpropanoylamino)thiophene-3-carboxylate (PubChem CID 2971153) has the molecular formula C16H17NO3S and a molecular weight of 303.38 g/mol. Its IUPAC name is methyl 5-methyl-2-(3-phenylpropanoylamino)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-methyl-2-(3-phenylpropanoylamino)thiophene-3-carboxylate
PubChem CID2971153
Molecular FormulaC16H17NO3S
Molecular Weight303.38 g/mol
Exact Mass303.09
IUPAC Namemethyl 5-methyl-2-(3-phenylpropanoylamino)thiophene-3-carboxylate
SMILESCOC(=O)c1cc(C)sc1NC(=O)CCc1ccccc1
InChIInChI=1S/C16H17NO3S/c1-11-10-13(16(19)20-2)15(21-11)17-14(18)9-8-12-6-4-3-5-7-12/h3-7,10H,8-9H2,1-2H3,(H,17,18)
InChIKeySNTKPEHGFQSHQC-UHFFFAOYSA-N
XLogP3.41
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 ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 2-amino-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 698230
Ethyl 4,5,6,7-tetrahydro-2-((2-phenylacetyl)amino)benzo(b)thiophene-3-carboxylate
CID 40409
Methyl 2-amino-5-phenylthiophene-3-carboxylate
CID 705256
4-phenyl-2-[(2E)-3-(thiophen-2-yl)prop-2-enamido]thiophene-3-carboxylic acid
CID 1177253
Ethyl 2-amino-5-phenylthiophene-3-carboxylate
CID 638860
Methyl 3-[(2-fluorobenzoyl)amino]-2-thiophenecarboxylate
CID 579516
Methyl 3-[(4-isopropylbenzoyl)amino]-2-thiophenecarboxylate
CID 896134
2-Benzamido-5-phenylthiophene-3-carboxylic acid
CID 709215
2-[(3-Methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 747204
2-benzamido-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid
CID 755449
2-(2,2-Dimethyl-propionylamino)-5-phenyl-thiophene-3-carboxylic acid
CID 762466
2-(2-Thiophen-2-yl-acetylamino)-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid ethyl ester
CID 653152

Frequently Asked Questions

What is the IUPAC name of methyl 5-methyl-2-(3-phenylpropanoylamino)thiophene-3-carboxylate?
The IUPAC name of methyl 5-methyl-2-(3-phenylpropanoylamino)thiophene-3-carboxylate (CID 2971153) is methyl 5-methyl-2-(3-phenylpropanoylamino)thiophene-3-carboxylate.
What is the SMILES notation for methyl 5-methyl-2-(3-phenylpropanoylamino)thiophene-3-carboxylate?
The canonical SMILES for methyl 5-methyl-2-(3-phenylpropanoylamino)thiophene-3-carboxylate is COC(=O)c1cc(C)sc1NC(=O)CCc1ccccc1.
What is the InChIKey of methyl 5-methyl-2-(3-phenylpropanoylamino)thiophene-3-carboxylate?
The InChIKey is SNTKPEHGFQSHQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3S/c1-11-10-13(16(19)20-2)15(21-11)17-14(18)9-8-12-6-4-3-5-7-12/h3-7,10H,8-9H2,1-2H3,(H,17,18).
What are the key properties of methyl 5-methyl-2-(3-phenylpropanoylamino)thiophene-3-carboxylate?
methyl 5-methyl-2-(3-phenylpropanoylamino)thiophene-3-carboxylate has a molecular weight of 303.38 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methyl-2-(3-phenylpropanoylamino)thiophene-3-carboxylate is sourced from PubChem (CID 2971153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).