ethyl 4-carbamoyl-5-[[2-[(5-chlorothiophen-2-yl)methyl-methylamino]acetyl]amino]-2-methylfuran-3-carboxylate

C17H20ClN3O5S — CID 8787278

IUPACethyl 4-carbamoyl-5-[[2-[(5-chlorothiophen-2-yl)methyl-methylamino]acetyl]amino]-2-methylfuran-3-carboxylate
SMILESCCOC(=O)c1c(C)oc(NC(=O)CN(C)Cc2ccc(Cl)s2)c1C(N)=O
InChIInChI=1S/C17H20ClN3O5S/c1-4-25-17(24)13-9(2)26-16(14(13)15(19)23)20-12(22)8-21(3)7-10-5-6-11(18)27-10/h5-6H,4,7-8H2,1-3H3,(H2,19,23)(H,20,22)
InChIKeyLWXCUILXZREQCQ-UHFFFAOYSA-N
MW413.88 g/mol
LogP2.65
Rot. Bonds8

About ethyl 4-carbamoyl-5-[[2-[(5-chlorothiophen-2-yl)methyl-methylamino]acetyl]amino]-2-methylfuran-3-carboxylate

ethyl 4-carbamoyl-5-[[2-[(5-chlorothiophen-2-yl)methyl-methylamino]acetyl]amino]-2-methylfuran-3-carboxylate (PubChem CID 8787278) has the molecular formula C17H20ClN3O5S and a molecular weight of 413.88 g/mol. Its IUPAC name is ethyl 4-carbamoyl-5-[[2-[(5-chlorothiophen-2-yl)methyl-methylamino]acetyl]amino]-2-methylfuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-carbamoyl-5-[[2-[(5-chlorothiophen-2-yl)methyl-methylamino]acetyl]amino]-2-methylfuran-3-carboxylate
PubChem CID8787278
Molecular FormulaC17H20ClN3O5S
Molecular Weight413.88 g/mol
Exact Mass413.08
IUPAC Nameethyl 4-carbamoyl-5-[[2-[(5-chlorothiophen-2-yl)methyl-methylamino]acetyl]amino]-2-methylfuran-3-carboxylate
SMILESCCOC(=O)c1c(C)oc(NC(=O)CN(C)Cc2ccc(Cl)s2)c1C(N)=O
InChIInChI=1S/C17H20ClN3O5S/c1-4-25-17(24)13-9(2)26-16(14(13)15(19)23)20-12(22)8-21(3)7-10-5-6-11(18)27-10/h5-6H,4,7-8H2,1-3H3,(H2,19,23)(H,20,22)
InChIKeyLWXCUILXZREQCQ-UHFFFAOYSA-N
XLogP2.65
TPSA114.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.88
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 4-carbamoyl-5-[[2-[(5-chlorothiophen-2-yl)methyl-methylamino]acetyl]amino]-2-methylfuran-3-carboxylate with MolForge

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Related Compounds

ethyl 4-carbamoyl-5-[[2-[furan-2-ylmethyl(methyl)amino]acetyl]amino]-2-methylfuran-3-carboxylate
CID 8621081
ethyl 4-[[2-[(5-chlorothiophen-2-yl)methyl-methylamino]acetyl]amino]butanoate
CID 86908410
ethyl 4-carbamoyl-5-[[2-[(4-chlorobenzoyl)amino]acetyl]amino]-2-methylfuran-3-carboxylate
CID 108757037
N-tert-butyl-2-[(5-chlorothiophen-2-yl)methyl-methylamino]acetamide
CID 51223592
ethyl 4-carbamoyl-5-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-2-methylfuran-3-carboxylate
CID 8552683
ethyl 4-carbamoyl-2-methyl-5-[(2-phenoxyacetyl)amino]furan-3-carboxylate
CID 108733676
2-[(5-chlorothiophen-2-yl)methyl-methylamino]-N-phenylacetamide
CID 9294194
ethyl 4-carbamoyl-5-[[2-(2,6-difluorobenzoyl)oxyacetyl]amino]-2-methylfuran-3-carboxylate
CID 9203357
ethyl 4-carbamoyl-2-methyl-5-[(5-oxo-5-phenylpentanoyl)amino]furan-3-carboxylate
CID 108733760
ethyl 4-carbamoyl-2-methyl-5-[[2-(2-methylbenzoyl)oxyacetyl]amino]furan-3-carboxylate
CID 9202543
diethyl 2-acetamido-5-methylfuran-3,4-dicarboxylate
CID 108739453
ethyl 4-carbamoyl-2-methyl-5-(thiophene-2-carbonylamino)furan-3-carboxylate
CID 108733797

Frequently Asked Questions

What is the IUPAC name of ethyl 4-carbamoyl-5-[[2-[(5-chlorothiophen-2-yl)methyl-methylamino]acetyl]amino]-2-methylfuran-3-carboxylate?
The IUPAC name of ethyl 4-carbamoyl-5-[[2-[(5-chlorothiophen-2-yl)methyl-methylamino]acetyl]amino]-2-methylfuran-3-carboxylate (CID 8787278) is ethyl 4-carbamoyl-5-[[2-[(5-chlorothiophen-2-yl)methyl-methylamino]acetyl]amino]-2-methylfuran-3-carboxylate.
What is the SMILES notation for ethyl 4-carbamoyl-5-[[2-[(5-chlorothiophen-2-yl)methyl-methylamino]acetyl]amino]-2-methylfuran-3-carboxylate?
The canonical SMILES for ethyl 4-carbamoyl-5-[[2-[(5-chlorothiophen-2-yl)methyl-methylamino]acetyl]amino]-2-methylfuran-3-carboxylate is CCOC(=O)c1c(C)oc(NC(=O)CN(C)Cc2ccc(Cl)s2)c1C(N)=O.
What is the InChIKey of ethyl 4-carbamoyl-5-[[2-[(5-chlorothiophen-2-yl)methyl-methylamino]acetyl]amino]-2-methylfuran-3-carboxylate?
The InChIKey is LWXCUILXZREQCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O5S/c1-4-25-17(24)13-9(2)26-16(14(13)15(19)23)20-12(22)8-21(3)7-10-5-6-11(18)27-10/h5-6H,4,7-8H2,1-3H3,(H2,19,23)(H,20,22).
What are the key properties of ethyl 4-carbamoyl-5-[[2-[(5-chlorothiophen-2-yl)methyl-methylamino]acetyl]amino]-2-methylfuran-3-carboxylate?
ethyl 4-carbamoyl-5-[[2-[(5-chlorothiophen-2-yl)methyl-methylamino]acetyl]amino]-2-methylfuran-3-carboxylate has a molecular weight of 413.88 g/mol, XLogP of 2.65, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-carbamoyl-5-[[2-[(5-chlorothiophen-2-yl)methyl-methylamino]acetyl]amino]-2-methylfuran-3-carboxylate is sourced from PubChem (CID 8787278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).