methyl 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-5-ethylthiophene-3-carboxylate

C17H16N2O4S2 — CID 19727851

IUPACmethyl 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-5-ethylthiophene-3-carboxylate
SMILESCCc1cc(C(=O)OC)c(NC(=O)CSc2nc3ccccc3o2)s1
InChIInChI=1S/C17H16N2O4S2/c1-3-10-8-11(16(21)22-2)15(25-10)19-14(20)9-24-17-18-12-6-4-5-7-13(12)23-17/h4-8H,3,9H2,1-2H3,(H,19,20)
InChIKeyWEYMHJPNPHCRJU-UHFFFAOYSA-N
MW376.46 g/mol
LogP3.97
Rot. Bonds6

About methyl 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-5-ethylthiophene-3-carboxylate

methyl 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-5-ethylthiophene-3-carboxylate (PubChem CID 19727851) has the molecular formula C17H16N2O4S2 and a molecular weight of 376.46 g/mol. Its IUPAC name is methyl 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-5-ethylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-5-ethylthiophene-3-carboxylate
PubChem CID19727851
Molecular FormulaC17H16N2O4S2
Molecular Weight376.46 g/mol
Exact Mass376.06
IUPAC Namemethyl 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-5-ethylthiophene-3-carboxylate
SMILESCCc1cc(C(=O)OC)c(NC(=O)CSc2nc3ccccc3o2)s1
InChIInChI=1S/C17H16N2O4S2/c1-3-10-8-11(16(21)22-2)15(25-10)19-14(20)9-24-17-18-12-6-4-5-7-13(12)23-17/h4-8H,3,9H2,1-2H3,(H,19,20)
InChIKeyWEYMHJPNPHCRJU-UHFFFAOYSA-N
XLogP3.97
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-5-ethylthiophene-3-carboxylate with MolForge

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Related Compounds

methyl 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 19727859
methyl 5-ethyl-2-[[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate
CID 6467619
2-(1,3-benzoxazol-2-ylsulfanyl)-1-(5-ethylthiophen-2-yl)ethanone
CID 43222095
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(4,5-dimethoxy-2-methylphenyl)acetamide
CID 26876968
methyl 2-[[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-5-ethylthiophene-3-carboxylate
CID 19715676
ethyl 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 1342250
ethyl 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4159557
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(4-chloro-2,5-dimethoxyphenyl)acetamide
CID 9438955
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3-methylphenyl)acetamide
CID 742356
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[6-methyl-2,4-bis(propan-2-ylsulfanyl)-3-pyridinyl]acetamide
CID 22592140
2-(1,3-benzoxazol-2-ylsulfanyl)-N-pentan-3-ylacetamide
CID 2693066
methyl 5-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]oxymethyl]-2-methylfuran-3-carboxylate
CID 7836099

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-5-ethylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-5-ethylthiophene-3-carboxylate (CID 19727851) is methyl 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-5-ethylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-5-ethylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-5-ethylthiophene-3-carboxylate is CCc1cc(C(=O)OC)c(NC(=O)CSc2nc3ccccc3o2)s1.
What is the InChIKey of methyl 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-5-ethylthiophene-3-carboxylate?
The InChIKey is WEYMHJPNPHCRJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O4S2/c1-3-10-8-11(16(21)22-2)15(25-10)19-14(20)9-24-17-18-12-6-4-5-7-13(12)23-17/h4-8H,3,9H2,1-2H3,(H,19,20).
What are the key properties of methyl 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-5-ethylthiophene-3-carboxylate?
methyl 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-5-ethylthiophene-3-carboxylate has a molecular weight of 376.46 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-5-ethylthiophene-3-carboxylate is sourced from PubChem (CID 19727851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).