ethyl 2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate

C17H18FNO3S2 — CID 7546117

IUPACethyl 2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2ccc(F)cc2)sc(C)c1C
InChIInChI=1S/C17H18FNO3S2/c1-4-22-17(21)15-10(2)11(3)24-16(15)19-14(20)9-23-13-7-5-12(18)6-8-13/h5-8H,4,9H2,1-3H3,(H,19,20)
InChIKeySPATUQLVOLPLHJ-UHFFFAOYSA-N
MW367.47 g/mol
LogP4.41
Rot. Bonds6

About ethyl 2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate

ethyl 2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 7546117) has the molecular formula C17H18FNO3S2 and a molecular weight of 367.47 g/mol. Its IUPAC name is ethyl 2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
PubChem CID7546117
Molecular FormulaC17H18FNO3S2
Molecular Weight367.47 g/mol
Exact Mass367.07
IUPAC Nameethyl 2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2ccc(F)cc2)sc(C)c1C
InChIInChI=1S/C17H18FNO3S2/c1-4-22-17(21)15-10(2)11(3)24-16(15)19-14(20)9-23-13-7-5-12(18)6-8-13/h5-8H,4,9H2,1-3H3,(H,19,20)
InChIKeySPATUQLVOLPLHJ-UHFFFAOYSA-N
XLogP4.41
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[[2-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoyloxy]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 42900279
ethyl 2-[[2-[[4-ethyl-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 17265344
ethyl 2-[[2-(2-fluoroanilino)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 9099189
ethyl 4,5-dimethyl-2-(3-phenylsulfanylpropanoylamino)thiophene-3-carboxylate
CID 2473560
ethyl 2-[(4-fluorophenyl)carbamothioylamino]-4,5-dimethylthiophene-3-carboxylate
CID 8728440
ethyl 2-[(2,6-difluorobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 78771957
ethyl 2-[[2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 8987861
ethyl 2-[[2-[[4-(4-fluorophenyl)-5-(1-piperidin-1-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 16511934
ethyl 2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-1-benzothiophene-3-carboxylate
CID 8699840
ethyl 4,5-dimethyl-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]thiophene-3-carboxylate
CID 2165807
ethyl 4,5-dimethyl-2-[[2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 16518644
ethyl 2-[[2-(1-ethyltetrazol-5-yl)sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 654756

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate (CID 7546117) is ethyl 2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CSc2ccc(F)cc2)sc(C)c1C.
What is the InChIKey of ethyl 2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is SPATUQLVOLPLHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNO3S2/c1-4-22-17(21)15-10(2)11(3)24-16(15)19-14(20)9-23-13-7-5-12(18)6-8-13/h5-8H,4,9H2,1-3H3,(H,19,20).
What are the key properties of ethyl 2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
ethyl 2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 367.47 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 7546117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).