ethyl 4-carbamoyl-5-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-2-methylfuran-3-carboxylate

C18H19ClN2O5S — CID 8552683

IUPACethyl 4-carbamoyl-5-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-2-methylfuran-3-carboxylate
SMILESCCOC(=O)c1c(C)oc(NC(=O)CSCc2ccc(Cl)cc2)c1C(N)=O
InChIInChI=1S/C18H19ClN2O5S/c1-3-25-18(24)14-10(2)26-17(15(14)16(20)23)21-13(22)9-27-8-11-4-6-12(19)7-5-11/h4-7H,3,8-9H2,1-2H3,(H2,20,23)(H,21,22)
InChIKeyDYPDKMUKXRFQTD-UHFFFAOYSA-N
MW410.88 g/mol
LogP3.39
Rot. Bonds8

About ethyl 4-carbamoyl-5-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-2-methylfuran-3-carboxylate

ethyl 4-carbamoyl-5-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-2-methylfuran-3-carboxylate (PubChem CID 8552683) has the molecular formula C18H19ClN2O5S and a molecular weight of 410.88 g/mol. Its IUPAC name is ethyl 4-carbamoyl-5-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-2-methylfuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-carbamoyl-5-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-2-methylfuran-3-carboxylate
PubChem CID8552683
Molecular FormulaC18H19ClN2O5S
Molecular Weight410.88 g/mol
Exact Mass410.07
IUPAC Nameethyl 4-carbamoyl-5-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-2-methylfuran-3-carboxylate
SMILESCCOC(=O)c1c(C)oc(NC(=O)CSCc2ccc(Cl)cc2)c1C(N)=O
InChIInChI=1S/C18H19ClN2O5S/c1-3-25-18(24)14-10(2)26-17(15(14)16(20)23)21-13(22)9-27-8-11-4-6-12(19)7-5-11/h4-7H,3,8-9H2,1-2H3,(H2,20,23)(H,21,22)
InChIKeyDYPDKMUKXRFQTD-UHFFFAOYSA-N
XLogP3.39
TPSA111.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.88
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 4-carbamoyl-5-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-2-methylfuran-3-carboxylate with MolForge

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Related Compounds

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ethyl 4-carbamoyl-2-methyl-5-[[2-(2-methylbenzoyl)oxyacetyl]amino]furan-3-carboxylate
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ethyl 4-carbamoyl-2-methyl-5-[[2-(6-phenylpyrimidin-4-yl)sulfanylacetyl]amino]furan-3-carboxylate
CID 46305051
ethyl 4-acetyl-2-[[2-[2-(4-chlorophenoxy)acetyl]oxyacetyl]amino]-5-methylfuran-3-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl 4-carbamoyl-5-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-2-methylfuran-3-carboxylate?
The IUPAC name of ethyl 4-carbamoyl-5-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-2-methylfuran-3-carboxylate (CID 8552683) is ethyl 4-carbamoyl-5-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-2-methylfuran-3-carboxylate.
What is the SMILES notation for ethyl 4-carbamoyl-5-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-2-methylfuran-3-carboxylate?
The canonical SMILES for ethyl 4-carbamoyl-5-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-2-methylfuran-3-carboxylate is CCOC(=O)c1c(C)oc(NC(=O)CSCc2ccc(Cl)cc2)c1C(N)=O.
What is the InChIKey of ethyl 4-carbamoyl-5-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-2-methylfuran-3-carboxylate?
The InChIKey is DYPDKMUKXRFQTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O5S/c1-3-25-18(24)14-10(2)26-17(15(14)16(20)23)21-13(22)9-27-8-11-4-6-12(19)7-5-11/h4-7H,3,8-9H2,1-2H3,(H2,20,23)(H,21,22).
What are the key properties of ethyl 4-carbamoyl-5-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-2-methylfuran-3-carboxylate?
ethyl 4-carbamoyl-5-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-2-methylfuran-3-carboxylate has a molecular weight of 410.88 g/mol, XLogP of 3.39, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-carbamoyl-5-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-2-methylfuran-3-carboxylate is sourced from PubChem (CID 8552683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).