methyl 4-[(2-benzylsulfanylacetyl)amino]-2,3-dihydrothiophene-5-carboxylate

C15H17NO3S2 — CID 3592332

IUPACmethyl 4-[(2-benzylsulfanylacetyl)amino]-2,3-dihydrothiophene-5-carboxylate
SMILESCOC(=O)C1=C(NC(=O)CSCc2ccccc2)CCS1
InChIInChI=1S/C15H17NO3S2/c1-19-15(18)14-12(7-8-21-14)16-13(17)10-20-9-11-5-3-2-4-6-11/h2-6H,7-10H2,1H3,(H,16,17)
InChIKeyZLJZSAPIJMAUKL-UHFFFAOYSA-N
MW323.44 g/mol
LogP2.56
Rot. Bonds6

About methyl 4-[(2-benzylsulfanylacetyl)amino]-2,3-dihydrothiophene-5-carboxylate

methyl 4-[(2-benzylsulfanylacetyl)amino]-2,3-dihydrothiophene-5-carboxylate (PubChem CID 3592332) has the molecular formula C15H17NO3S2 and a molecular weight of 323.44 g/mol. Its IUPAC name is methyl 4-[(2-benzylsulfanylacetyl)amino]-2,3-dihydrothiophene-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(2-benzylsulfanylacetyl)amino]-2,3-dihydrothiophene-5-carboxylate
PubChem CID3592332
Molecular FormulaC15H17NO3S2
Molecular Weight323.44 g/mol
Exact Mass323.06
IUPAC Namemethyl 4-[(2-benzylsulfanylacetyl)amino]-2,3-dihydrothiophene-5-carboxylate
SMILESCOC(=O)C1=C(NC(=O)CSCc2ccccc2)CCS1
InChIInChI=1S/C15H17NO3S2/c1-19-15(18)14-12(7-8-21-14)16-13(17)10-20-9-11-5-3-2-4-6-11/h2-6H,7-10H2,1H3,(H,16,17)
InChIKeyZLJZSAPIJMAUKL-UHFFFAOYSA-N
XLogP2.56
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-benzylsulfanylacetyl)amino]-2,3-dihydrothiophene-5-carboxylate?
The IUPAC name of methyl 4-[(2-benzylsulfanylacetyl)amino]-2,3-dihydrothiophene-5-carboxylate (CID 3592332) is methyl 4-[(2-benzylsulfanylacetyl)amino]-2,3-dihydrothiophene-5-carboxylate.
What is the SMILES notation for methyl 4-[(2-benzylsulfanylacetyl)amino]-2,3-dihydrothiophene-5-carboxylate?
The canonical SMILES for methyl 4-[(2-benzylsulfanylacetyl)amino]-2,3-dihydrothiophene-5-carboxylate is COC(=O)C1=C(NC(=O)CSCc2ccccc2)CCS1.
What is the InChIKey of methyl 4-[(2-benzylsulfanylacetyl)amino]-2,3-dihydrothiophene-5-carboxylate?
The InChIKey is ZLJZSAPIJMAUKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3S2/c1-19-15(18)14-12(7-8-21-14)16-13(17)10-20-9-11-5-3-2-4-6-11/h2-6H,7-10H2,1H3,(H,16,17).
What are the key properties of methyl 4-[(2-benzylsulfanylacetyl)amino]-2,3-dihydrothiophene-5-carboxylate?
methyl 4-[(2-benzylsulfanylacetyl)amino]-2,3-dihydrothiophene-5-carboxylate has a molecular weight of 323.44 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-benzylsulfanylacetyl)amino]-2,3-dihydrothiophene-5-carboxylate is sourced from PubChem (CID 3592332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).