methyl 3-[(4-acetamidophenyl)sulfanylmethyl]thiophene-2-carboxylate

C15H15NO3S2 — CID 122157340

IUPACmethyl 3-[(4-acetamidophenyl)sulfanylmethyl]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1CSc1ccc(NC(C)=O)cc1
InChIInChI=1S/C15H15NO3S2/c1-10(17)16-12-3-5-13(6-4-12)21-9-11-7-8-20-14(11)15(18)19-2/h3-8H,9H2,1-2H3,(H,16,17)
InChIKeyRDYFBODPEWDANT-UHFFFAOYSA-N
MW321.42 g/mol
LogP3.79
Rot. Bonds5

About methyl 3-[(4-acetamidophenyl)sulfanylmethyl]thiophene-2-carboxylate

methyl 3-[(4-acetamidophenyl)sulfanylmethyl]thiophene-2-carboxylate (PubChem CID 122157340) has the molecular formula C15H15NO3S2 and a molecular weight of 321.42 g/mol. Its IUPAC name is methyl 3-[(4-acetamidophenyl)sulfanylmethyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(4-acetamidophenyl)sulfanylmethyl]thiophene-2-carboxylate
PubChem CID122157340
Molecular FormulaC15H15NO3S2
Molecular Weight321.42 g/mol
Exact Mass321.05
IUPAC Namemethyl 3-[(4-acetamidophenyl)sulfanylmethyl]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1CSc1ccc(NC(C)=O)cc1
InChIInChI=1S/C15H15NO3S2/c1-10(17)16-12-3-5-13(6-4-12)21-9-11-7-8-20-14(11)15(18)19-2/h3-8H,9H2,1-2H3,(H,16,17)
InChIKeyRDYFBODPEWDANT-UHFFFAOYSA-N
XLogP3.79
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[(5-bromo-2-methoxyphenyl)methylsulfanyl]phenyl]acetamide
CID 8819584
N-[4-[(2,3-difluorophenyl)methylsulfanyl]phenyl]acetamide
CID 26301339
N-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]phenyl]acetamide
CID 4795879
N-[4-[(5-amino-2-hydroxyphenyl)methylsulfanyl]phenyl]acetamide
CID 43377174
N-[4-[(4-chlorophenyl)sulfanylmethyl]phenyl]acetamide
CID 71199638
methyl 3-(pyrrol-1-ylmethyl)thiophene-2-carboxylate
CID 14910424
methyl 3-[[2-(4-aminophenyl)sulfanylacetyl]amino]thiophene-2-carboxylate
CID 25116305
N-[4-(2-hydroxyethylsulfanyl)phenyl]acetamide
CID 611088
2-(4-acetamidophenyl)sulfanylethyl acetate
CID 71349184
methyl 3-(aminomethyl)thiophene-2-carboxylate;methyl 3-(bromomethyl)thiophene-2-carboxylate
CID 157354994
methyl 3-but-3-ynylthiophene-2-carboxylate
CID 165180469
methyl 2-(4-acetamidophenyl)sulfanyl-4-chloro-1,3-thiazole-5-carboxylate
CID 60844924

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-acetamidophenyl)sulfanylmethyl]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[(4-acetamidophenyl)sulfanylmethyl]thiophene-2-carboxylate (CID 122157340) is methyl 3-[(4-acetamidophenyl)sulfanylmethyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[(4-acetamidophenyl)sulfanylmethyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[(4-acetamidophenyl)sulfanylmethyl]thiophene-2-carboxylate is COC(=O)c1sccc1CSc1ccc(NC(C)=O)cc1.
What is the InChIKey of methyl 3-[(4-acetamidophenyl)sulfanylmethyl]thiophene-2-carboxylate?
The InChIKey is RDYFBODPEWDANT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO3S2/c1-10(17)16-12-3-5-13(6-4-12)21-9-11-7-8-20-14(11)15(18)19-2/h3-8H,9H2,1-2H3,(H,16,17).
What are the key properties of methyl 3-[(4-acetamidophenyl)sulfanylmethyl]thiophene-2-carboxylate?
methyl 3-[(4-acetamidophenyl)sulfanylmethyl]thiophene-2-carboxylate has a molecular weight of 321.42 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-acetamidophenyl)sulfanylmethyl]thiophene-2-carboxylate is sourced from PubChem (CID 122157340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).