2-methoxyethyl 2-[[2-[bis(prop-2-enyl)amino]acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate

C18H25N3O5S — CID 4843645

IUPAC2-methoxyethyl 2-[[2-[bis(prop-2-enyl)amino]acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
SMILESC=CCN(CC=C)CC(=O)Nc1sc(C(N)=O)c(C)c1C(=O)OCCOC
InChIInChI=1S/C18H25N3O5S/c1-5-7-21(8-6-2)11-13(22)20-17-14(18(24)26-10-9-25-4)12(3)15(27-17)16(19)23/h5-6H,1-2,7-11H2,3-4H3,(H2,19,23)(H,20,22)
InChIKeyPZMNWYIUYUOMEA-UHFFFAOYSA-N
MW395.48 g/mol
LogP1.57
Rot. Bonds12

About 2-methoxyethyl 2-[[2-[bis(prop-2-enyl)amino]acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate

2-methoxyethyl 2-[[2-[bis(prop-2-enyl)amino]acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate (PubChem CID 4843645) has the molecular formula C18H25N3O5S and a molecular weight of 395.48 g/mol. Its IUPAC name is 2-methoxyethyl 2-[[2-[bis(prop-2-enyl)amino]acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 2-[[2-[bis(prop-2-enyl)amino]acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
PubChem CID4843645
Molecular FormulaC18H25N3O5S
Molecular Weight395.48 g/mol
Exact Mass395.15
IUPAC Name2-methoxyethyl 2-[[2-[bis(prop-2-enyl)amino]acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
SMILESC=CCN(CC=C)CC(=O)Nc1sc(C(N)=O)c(C)c1C(=O)OCCOC
InChIInChI=1S/C18H25N3O5S/c1-5-7-21(8-6-2)11-13(22)20-17-14(18(24)26-10-9-25-4)12(3)15(27-17)16(19)23/h5-6H,1-2,7-11H2,3-4H3,(H2,19,23)(H,20,22)
InChIKeyPZMNWYIUYUOMEA-UHFFFAOYSA-N
XLogP1.57
TPSA110.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-methoxyethyl 5-carbamoyl-2-[(2-chloroacetyl)amino]-4-methylthiophene-3-carboxylate
CID 2393517
[2-[[5-carbamoyl-3-(2-methoxyethoxycarbonyl)-4-methylthiophen-2-yl]amino]-2-oxoethyl] 2,4,5-trimethylfuran-3-carboxylate
CID 24524160
4-O-ethyl 2-O-(2-methoxyethyl) 3-methyl-5-(propanoylamino)thiophene-2,4-dicarboxylate
CID 28694170
4-O-ethyl 2-O-(2-methoxyethyl) 3-methyl-5-(pentanoylamino)thiophene-2,4-dicarboxylate
CID 28694173
2-methoxyethyl 5-carbamoyl-4-methyl-2-[[2-(2-phenoxyacetyl)oxyacetyl]amino]thiophene-3-carboxylate
CID 3425656
ethyl 2-[[2-[benzyl(ethyl)amino]acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 8533486
methyl 5-carbamoyl-2-[[2-[cyclohexyl(methyl)amino]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 22200487
[2-[[5-carbamoyl-3-(2-methoxyethoxycarbonyl)-4-methylthiophen-2-yl]amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 4519897
ethyl 5-carbamoyl-2-(dodecanoylamino)-4-methylthiophene-3-carboxylate
CID 4060047
[2-[[5-carbamoyl-3-(2-methoxyethoxycarbonyl)-4-methylthiophen-2-yl]amino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 4004690
ethyl 5-carbamoyl-2-[[2-[cyclohexyl(methyl)amino]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 17376108
2-methoxyethyl 2-[[2-[3-(1,3-benzodioxol-5-yl)prop-2-enoyloxy]acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 3901588

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 2-[[2-[bis(prop-2-enyl)amino]acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate?
The IUPAC name of 2-methoxyethyl 2-[[2-[bis(prop-2-enyl)amino]acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate (CID 4843645) is 2-methoxyethyl 2-[[2-[bis(prop-2-enyl)amino]acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate.
What is the SMILES notation for 2-methoxyethyl 2-[[2-[bis(prop-2-enyl)amino]acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate?
The canonical SMILES for 2-methoxyethyl 2-[[2-[bis(prop-2-enyl)amino]acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate is C=CCN(CC=C)CC(=O)Nc1sc(C(N)=O)c(C)c1C(=O)OCCOC.
What is the InChIKey of 2-methoxyethyl 2-[[2-[bis(prop-2-enyl)amino]acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate?
The InChIKey is PZMNWYIUYUOMEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O5S/c1-5-7-21(8-6-2)11-13(22)20-17-14(18(24)26-10-9-25-4)12(3)15(27-17)16(19)23/h5-6H,1-2,7-11H2,3-4H3,(H2,19,23)(H,20,22).
What are the key properties of 2-methoxyethyl 2-[[2-[bis(prop-2-enyl)amino]acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate?
2-methoxyethyl 2-[[2-[bis(prop-2-enyl)amino]acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate has a molecular weight of 395.48 g/mol, XLogP of 1.57, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 2-[[2-[bis(prop-2-enyl)amino]acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 4843645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).