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

C18H17N3O6S — CID 9006387

IUPACethyl 5-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-4-carbamoyl-2-methylfuran-3-carboxylate
SMILESCCOC(=O)c1c(C)oc(NC(=O)CSc2nc3ccccc3o2)c1C(N)=O
InChIInChI=1S/C18H17N3O6S/c1-3-25-17(24)13-9(2)26-16(14(13)15(19)23)21-12(22)8-28-18-20-10-6-4-5-7-11(10)27-18/h4-7H,3,8H2,1-2H3,(H2,19,23)(H,21,22)
InChIKeyGLRCWKLAWBRFHW-UHFFFAOYSA-N
MW403.42 g/mol
LogP2.74
Rot. Bonds7

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

ethyl 5-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-4-carbamoyl-2-methylfuran-3-carboxylate (PubChem CID 9006387) has the molecular formula C18H17N3O6S and a molecular weight of 403.42 g/mol. Its IUPAC name is ethyl 5-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-4-carbamoyl-2-methylfuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-4-carbamoyl-2-methylfuran-3-carboxylate
PubChem CID9006387
Molecular FormulaC18H17N3O6S
Molecular Weight403.42 g/mol
Exact Mass403.08
IUPAC Nameethyl 5-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-4-carbamoyl-2-methylfuran-3-carboxylate
SMILESCCOC(=O)c1c(C)oc(NC(=O)CSc2nc3ccccc3o2)c1C(N)=O
InChIInChI=1S/C18H17N3O6S/c1-3-25-17(24)13-9(2)26-16(14(13)15(19)23)21-12(22)8-28-18-20-10-6-4-5-7-11(10)27-18/h4-7H,3,8H2,1-2H3,(H2,19,23)(H,21,22)
InChIKeyGLRCWKLAWBRFHW-UHFFFAOYSA-N
XLogP2.74
TPSA137.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.42
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 1342250
ethyl 4-carbamoyl-5-[[2-(2-cyclopropylquinazolin-4-yl)sulfanylacetyl]amino]-2-methylfuran-3-carboxylate
CID 24579313
ethyl 4-carbamoyl-2-methyl-5-[[2-(6-phenylpyrimidin-4-yl)sulfanylacetyl]amino]furan-3-carboxylate
CID 46305051
ethyl 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4159557
ethyl 4-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 4784350
ethyl 4-carbamoyl-5-[[2-[[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-2-methylfuran-3-carboxylate
CID 24669932
ethyl 4-carbamoyl-2-methyl-5-[(2-phenoxyacetyl)amino]furan-3-carboxylate
CID 108733676
methyl 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 19727859
ethyl 4-acetyl-2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-5-methylfuran-3-carboxylate
CID 4809351
ethyl 4-carbamoyl-5-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-2-methylfuran-3-carboxylate
CID 24592243
ethyl 4-carbamoyl-2-methyl-5-[[2-(2-methylbenzoyl)oxyacetyl]amino]furan-3-carboxylate
CID 9202543
ethyl 4-carbamoyl-5-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-2-methylfuran-3-carboxylate
CID 8552683

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-4-carbamoyl-2-methylfuran-3-carboxylate?
The IUPAC name of ethyl 5-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-4-carbamoyl-2-methylfuran-3-carboxylate (CID 9006387) is ethyl 5-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-4-carbamoyl-2-methylfuran-3-carboxylate.
What is the SMILES notation for ethyl 5-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-4-carbamoyl-2-methylfuran-3-carboxylate?
The canonical SMILES for ethyl 5-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-4-carbamoyl-2-methylfuran-3-carboxylate is CCOC(=O)c1c(C)oc(NC(=O)CSc2nc3ccccc3o2)c1C(N)=O.
What is the InChIKey of ethyl 5-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-4-carbamoyl-2-methylfuran-3-carboxylate?
The InChIKey is GLRCWKLAWBRFHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O6S/c1-3-25-17(24)13-9(2)26-16(14(13)15(19)23)21-12(22)8-28-18-20-10-6-4-5-7-11(10)27-18/h4-7H,3,8H2,1-2H3,(H2,19,23)(H,21,22).
What are the key properties of ethyl 5-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-4-carbamoyl-2-methylfuran-3-carboxylate?
ethyl 5-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-4-carbamoyl-2-methylfuran-3-carboxylate has a molecular weight of 403.42 g/mol, XLogP of 2.74, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-4-carbamoyl-2-methylfuran-3-carboxylate is sourced from PubChem (CID 9006387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).