ethyl 3-methyl-5-[(2-phenylsulfanylacetyl)amino]thiophene-2-carboxylate

C16H17NO3S2 — CID 7254718

IUPACethyl 3-methyl-5-[(2-phenylsulfanylacetyl)amino]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CSc2ccccc2)cc1C
InChIInChI=1S/C16H17NO3S2/c1-3-20-16(19)15-11(2)9-14(22-15)17-13(18)10-21-12-7-5-4-6-8-12/h4-9H,3,10H2,1-2H3,(H,17,18)
InChIKeyOKQLNTSMMFXSJB-UHFFFAOYSA-N
MW335.45 g/mol
LogP3.96
Rot. Bonds6

About ethyl 3-methyl-5-[(2-phenylsulfanylacetyl)amino]thiophene-2-carboxylate

ethyl 3-methyl-5-[(2-phenylsulfanylacetyl)amino]thiophene-2-carboxylate (PubChem CID 7254718) has the molecular formula C16H17NO3S2 and a molecular weight of 335.45 g/mol. Its IUPAC name is ethyl 3-methyl-5-[(2-phenylsulfanylacetyl)amino]thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-methyl-5-[(2-phenylsulfanylacetyl)amino]thiophene-2-carboxylate
PubChem CID7254718
Molecular FormulaC16H17NO3S2
Molecular Weight335.45 g/mol
Exact Mass335.06
IUPAC Nameethyl 3-methyl-5-[(2-phenylsulfanylacetyl)amino]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CSc2ccccc2)cc1C
InChIInChI=1S/C16H17NO3S2/c1-3-20-16(19)15-11(2)9-14(22-15)17-13(18)10-21-12-7-5-4-6-8-12/h4-9H,3,10H2,1-2H3,(H,17,18)
InChIKeyOKQLNTSMMFXSJB-UHFFFAOYSA-N
XLogP3.96
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]-3-methylthiophene-2-carboxylate
CID 41320597
ethyl 3-methyl-5-[(2-pyrimidin-2-ylsulfanylacetyl)amino]thiophene-2-carboxylate
CID 24569527
ethyl 3-methyl-5-[[2-(2-phenylsulfanylpropanoyloxy)acetyl]amino]thiophene-2-carboxylate
CID 55467782
ethyl 5-[[2-(2-ethoxy-2-oxoethyl)sulfanylacetyl]amino]-3-methylthiophene-2-carboxylate
CID 24569681
ethyl 5-[[2-(2,6-dimethylpyrimidin-4-yl)sulfanylacetyl]amino]-3-methylthiophene-2-carboxylate
CID 31903476
ethyl 3-methyl-5-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-2-carboxylate
CID 24569652
ethyl 3-methyl-5-[[(2R)-2-phenylbutanoyl]amino]thiophene-2-carboxylate
CID 40972106
ethyl 5-[[2-[2-[(5-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethoxy]acetyl]amino]-3-methylthiophene-2-carboxylate
CID 16832326
ethyl 5-[(2-ethoxyacetyl)amino]-3-methylthiophene-2-carboxylate
CID 43422858
ethyl 5-[[2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylthiophene-2-carboxylate
CID 24600642
3-methyl-5-[(2-pyridin-4-ylsulfanylacetyl)amino]thiophene-2-carboxylic acid
CID 43356652
ethyl 7-oxo-3-[(2-phenylsulfanylacetyl)amino]-5,6-dihydro-4H-1-benzothiophene-2-carboxylate
CID 171980814

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-5-[(2-phenylsulfanylacetyl)amino]thiophene-2-carboxylate?
The IUPAC name of ethyl 3-methyl-5-[(2-phenylsulfanylacetyl)amino]thiophene-2-carboxylate (CID 7254718) is ethyl 3-methyl-5-[(2-phenylsulfanylacetyl)amino]thiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-methyl-5-[(2-phenylsulfanylacetyl)amino]thiophene-2-carboxylate?
The canonical SMILES for ethyl 3-methyl-5-[(2-phenylsulfanylacetyl)amino]thiophene-2-carboxylate is CCOC(=O)c1sc(NC(=O)CSc2ccccc2)cc1C.
What is the InChIKey of ethyl 3-methyl-5-[(2-phenylsulfanylacetyl)amino]thiophene-2-carboxylate?
The InChIKey is OKQLNTSMMFXSJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3S2/c1-3-20-16(19)15-11(2)9-14(22-15)17-13(18)10-21-12-7-5-4-6-8-12/h4-9H,3,10H2,1-2H3,(H,17,18).
What are the key properties of ethyl 3-methyl-5-[(2-phenylsulfanylacetyl)amino]thiophene-2-carboxylate?
ethyl 3-methyl-5-[(2-phenylsulfanylacetyl)amino]thiophene-2-carboxylate has a molecular weight of 335.45 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-5-[(2-phenylsulfanylacetyl)amino]thiophene-2-carboxylate is sourced from PubChem (CID 7254718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).