ethyl 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate

C18H18N2O4S2 — CID 1248388

IUPACethyl 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2nc3ccccc3o2)sc(C)c1C
InChIInChI=1S/C18H18N2O4S2/c1-4-23-17(22)15-10(2)11(3)26-16(15)20-14(21)9-25-18-19-12-7-5-6-8-13(12)24-18/h5-8H,4,9H2,1-3H3,(H,20,21)
InChIKeyYHODVFOHXCICBZ-UHFFFAOYSA-N
MW390.49 g/mol
LogP4.41
Rot. Bonds6

About ethyl 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate

ethyl 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 1248388) has the molecular formula C18H18N2O4S2 and a molecular weight of 390.49 g/mol. Its IUPAC name is ethyl 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
PubChem CID1248388
Molecular FormulaC18H18N2O4S2
Molecular Weight390.49 g/mol
Exact Mass390.07
IUPAC Nameethyl 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2nc3ccccc3o2)sc(C)c1C
InChIInChI=1S/C18H18N2O4S2/c1-4-23-17(22)15-10(2)11(3)26-16(15)20-14(21)9-25-18-19-12-7-5-6-8-13(12)24-18/h5-8H,4,9H2,1-3H3,(H,20,21)
InChIKeyYHODVFOHXCICBZ-UHFFFAOYSA-N
XLogP4.41
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate with MolForge

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Related Compounds

N-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-2-thiophen-2-ylacetamide
CID 889089
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(2-methylphenyl)acetamide
CID 742355
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3-methylphenyl)acetamide
CID 742356
ethyl 5-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 2121288
2-(1,3-Benzoxazol-2-ylsulfanyl)-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 2620910
Ethyl 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]benzoate
CID 2620947
(E)-3-(1,3-benzoxazol-2-yl)-4-(3-methylthiophen-2-yl)but-3-enoic acid
CID 9038315
Diethyl 5-(2-(benzo[d]oxazol-2-ylthio)acetamido)-3-methylthiophene-2,4-dicarboxylate
CID 4060083
N-[3-(1,3-benzoxazol-2-yl)phenyl]-2-(thiophen-2-yl)acetamide
CID 728446
N-[3-(1,3-benzoxazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide
CID 46925888
Ethyl 5-acetyl-2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-4-methylthiophene-3-carboxylate
CID 3379825
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(1,3-benzoxazol-2-ylsulfanyl)propan-1-one
CID 17395003

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate (CID 1248388) is ethyl 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CSc2nc3ccccc3o2)sc(C)c1C.
What is the InChIKey of ethyl 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is YHODVFOHXCICBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4S2/c1-4-23-17(22)15-10(2)11(3)26-16(15)20-14(21)9-25-18-19-12-7-5-6-8-13(12)24-18/h5-8H,4,9H2,1-3H3,(H,20,21).
What are the key properties of ethyl 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
ethyl 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 390.49 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 1248388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).