ethyl 5-carbamoyl-4-methyl-2-[[2-[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]oxyacetyl]amino]thiophene-3-carboxylate

C19H20N2O7S — CID 2103607

IUPACethyl 5-carbamoyl-4-methyl-2-[[2-[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]oxyacetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)/C=C/c2ccc(C)o2)sc(C(N)=O)c1C
InChIInChI=1S/C19H20N2O7S/c1-4-26-19(25)15-11(3)16(17(20)24)29-18(15)21-13(22)9-27-14(23)8-7-12-6-5-10(2)28-12/h5-8H,4,9H2,1-3H3,(H2,20,24)(H,21,22)/b8-7+
InChIKeyWVUNSQPCQAHXEP-BQYQJAHWSA-N
MW420.44 g/mol
LogP2.43
Rot. Bonds8

About ethyl 5-carbamoyl-4-methyl-2-[[2-[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]oxyacetyl]amino]thiophene-3-carboxylate

ethyl 5-carbamoyl-4-methyl-2-[[2-[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]oxyacetyl]amino]thiophene-3-carboxylate (PubChem CID 2103607) has the molecular formula C19H20N2O7S and a molecular weight of 420.44 g/mol. Its IUPAC name is ethyl 5-carbamoyl-4-methyl-2-[[2-[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]oxyacetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-carbamoyl-4-methyl-2-[[2-[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]oxyacetyl]amino]thiophene-3-carboxylate
PubChem CID2103607
Molecular FormulaC19H20N2O7S
Molecular Weight420.44 g/mol
Exact Mass420.10
IUPAC Nameethyl 5-carbamoyl-4-methyl-2-[[2-[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]oxyacetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)/C=C/c2ccc(C)o2)sc(C(N)=O)c1C
InChIInChI=1S/C19H20N2O7S/c1-4-26-19(25)15-11(3)16(17(20)24)29-18(15)21-13(22)9-27-14(23)8-7-12-6-5-10(2)28-12/h5-8H,4,9H2,1-3H3,(H2,20,24)(H,21,22)/b8-7+
InChIKeyWVUNSQPCQAHXEP-BQYQJAHWSA-N
XLogP2.43
TPSA137.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.44
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 5-carbamoyl-4-methyl-2-[[2-[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]oxyacetyl]amino]thiophene-3-carboxylate with MolForge

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Related Compounds

diethyl 3-methyl-5-[[2-[3-(5-methylfuran-2-yl)prop-2-enoyloxy]acetyl]amino]thiophene-2,4-dicarboxylate
CID 5239045
diethyl 5-[[2-[(E)-3-(furan-2-yl)prop-2-enoyl]oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 6154140
2-O-tert-butyl 4-O-ethyl 3-methyl-5-[3-(5-methylfuran-2-yl)prop-2-enoylamino]thiophene-2,4-dicarboxylate
CID 5206051
ethyl 2-[[2-[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 6038760
ethyl 5-carbamoyl-2-[[2-(4-chlorophenoxy)acetyl]amino]-4-methylthiophene-3-carboxylate
CID 1000827
ethyl 5-(dimethylcarbamoyl)-2-[[2-[3-(4-fluorophenyl)prop-2-enoyloxy]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 5029291
ethyl 5-carbamoyl-2-[3-(furan-2-yl)prop-2-enoylamino]-4-methylthiophene-3-carboxylate
CID 4251166
[2-(carbamoylamino)-2-oxoethyl] 3-(5-methylfuran-2-yl)prop-2-enoate
CID 3652907
[2-(4-methoxyanilino)-2-oxoethyl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate
CID 2526558
2-methoxyethyl 2-[[2-[3-(1,3-benzodioxol-5-yl)prop-2-enoyloxy]acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 3901588
ethyl 2-[[2-[3-(5-bromofuran-2-yl)prop-2-enoyloxy]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5217591
dimethyl 3-methyl-5-[3-(5-methylfuran-2-yl)prop-2-enoylamino]thiophene-2,4-dicarboxylate
CID 4117913

Frequently Asked Questions

What is the IUPAC name of ethyl 5-carbamoyl-4-methyl-2-[[2-[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]oxyacetyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 5-carbamoyl-4-methyl-2-[[2-[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]oxyacetyl]amino]thiophene-3-carboxylate (CID 2103607) is ethyl 5-carbamoyl-4-methyl-2-[[2-[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]oxyacetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-carbamoyl-4-methyl-2-[[2-[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]oxyacetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 5-carbamoyl-4-methyl-2-[[2-[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]oxyacetyl]amino]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)COC(=O)/C=C/c2ccc(C)o2)sc(C(N)=O)c1C.
What is the InChIKey of ethyl 5-carbamoyl-4-methyl-2-[[2-[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]oxyacetyl]amino]thiophene-3-carboxylate?
The InChIKey is WVUNSQPCQAHXEP-BQYQJAHWSA-N. The full InChI is InChI=1S/C19H20N2O7S/c1-4-26-19(25)15-11(3)16(17(20)24)29-18(15)21-13(22)9-27-14(23)8-7-12-6-5-10(2)28-12/h5-8H,4,9H2,1-3H3,(H2,20,24)(H,21,22)/b8-7+.
What are the key properties of ethyl 5-carbamoyl-4-methyl-2-[[2-[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]oxyacetyl]amino]thiophene-3-carboxylate?
ethyl 5-carbamoyl-4-methyl-2-[[2-[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]oxyacetyl]amino]thiophene-3-carboxylate has a molecular weight of 420.44 g/mol, XLogP of 2.43, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-carbamoyl-4-methyl-2-[[2-[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]oxyacetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 2103607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).