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

C15H15NO3S2 — CID 25116550

IUPACmethyl 3-(3-phenylsulfanylpropanoylamino)thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)CCSc1ccccc1
InChIInChI=1S/C15H15NO3S2/c1-19-15(18)14-12(7-9-21-14)16-13(17)8-10-20-11-5-3-2-4-6-11/h2-7,9H,8,10H2,1H3,(H,16,17)
InChIKeyQLZBNEILVQAJCH-UHFFFAOYSA-N
MW321.42 g/mol
LogP3.66
Rot. Bonds6

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

methyl 3-(3-phenylsulfanylpropanoylamino)thiophene-2-carboxylate (PubChem CID 25116550) has the molecular formula C15H15NO3S2 and a molecular weight of 321.42 g/mol. Its IUPAC name is methyl 3-(3-phenylsulfanylpropanoylamino)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(3-phenylsulfanylpropanoylamino)thiophene-2-carboxylate
PubChem CID25116550
Molecular FormulaC15H15NO3S2
Molecular Weight321.42 g/mol
Exact Mass321.05
IUPAC Namemethyl 3-(3-phenylsulfanylpropanoylamino)thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)CCSc1ccccc1
InChIInChI=1S/C15H15NO3S2/c1-19-15(18)14-12(7-9-21-14)16-13(17)8-10-20-11-5-3-2-4-6-11/h2-7,9H,8,10H2,1H3,(H,16,17)
InChIKeyQLZBNEILVQAJCH-UHFFFAOYSA-N
XLogP3.66
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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Methyl 3-(methoxycarbothioylamino)thiophene-2-carboxylate
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Methyl 3-{[(4-fluoroanilino)carbonyl]amino}-2-thiophenecarboxylate
CID 11837143
Methyl 3-[(3-cyclohexylpropanoyl)amino]-2-thiophenecarboxylate
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Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-phenylsulfanylpropanoylamino)thiophene-2-carboxylate?
The IUPAC name of methyl 3-(3-phenylsulfanylpropanoylamino)thiophene-2-carboxylate (CID 25116550) is methyl 3-(3-phenylsulfanylpropanoylamino)thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-(3-phenylsulfanylpropanoylamino)thiophene-2-carboxylate?
The canonical SMILES for methyl 3-(3-phenylsulfanylpropanoylamino)thiophene-2-carboxylate is COC(=O)c1sccc1NC(=O)CCSc1ccccc1.
What is the InChIKey of methyl 3-(3-phenylsulfanylpropanoylamino)thiophene-2-carboxylate?
The InChIKey is QLZBNEILVQAJCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO3S2/c1-19-15(18)14-12(7-9-21-14)16-13(17)8-10-20-11-5-3-2-4-6-11/h2-7,9H,8,10H2,1H3,(H,16,17).
What are the key properties of methyl 3-(3-phenylsulfanylpropanoylamino)thiophene-2-carboxylate?
methyl 3-(3-phenylsulfanylpropanoylamino)thiophene-2-carboxylate has a molecular weight of 321.42 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-phenylsulfanylpropanoylamino)thiophene-2-carboxylate is sourced from PubChem (CID 25116550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).