2-methoxyethyl 2-[[2-[3-(1,3-benzodioxol-5-yl)prop-2-enoyloxy]acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate

C22H22N2O9S — CID 3901588

IUPAC2-methoxyethyl 2-[[2-[3-(1,3-benzodioxol-5-yl)prop-2-enoyloxy]acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
SMILESCOCCOC(=O)c1c(NC(=O)COC(=O)C=Cc2ccc3c(c2)OCO3)sc(C(N)=O)c1C
InChIInChI=1S/C22H22N2O9S/c1-12-18(22(28)30-8-7-29-2)21(34-19(12)20(23)27)24-16(25)10-31-17(26)6-4-13-3-5-14-15(9-13)33-11-32-14/h3-6,9H,7-8,10-11H2,1-2H3,(H2,23,27)(H,24,25)
InChIKeyNYLCSRTYVURTPJ-UHFFFAOYSA-N
MW490.49 g/mol
LogP1.88
Rot. Bonds10

About 2-methoxyethyl 2-[[2-[3-(1,3-benzodioxol-5-yl)prop-2-enoyloxy]acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate

2-methoxyethyl 2-[[2-[3-(1,3-benzodioxol-5-yl)prop-2-enoyloxy]acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate (PubChem CID 3901588) has the molecular formula C22H22N2O9S and a molecular weight of 490.49 g/mol. Its IUPAC name is 2-methoxyethyl 2-[[2-[3-(1,3-benzodioxol-5-yl)prop-2-enoyloxy]acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 2-[[2-[3-(1,3-benzodioxol-5-yl)prop-2-enoyloxy]acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
PubChem CID3901588
Molecular FormulaC22H22N2O9S
Molecular Weight490.49 g/mol
Exact Mass490.10
IUPAC Name2-methoxyethyl 2-[[2-[3-(1,3-benzodioxol-5-yl)prop-2-enoyloxy]acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
SMILESCOCCOC(=O)c1c(NC(=O)COC(=O)C=Cc2ccc3c(c2)OCO3)sc(C(N)=O)c1C
InChIInChI=1S/C22H22N2O9S/c1-12-18(22(28)30-8-7-29-2)21(34-19(12)20(23)27)24-16(25)10-31-17(26)6-4-13-3-5-14-15(9-13)33-11-32-14/h3-6,9H,7-8,10-11H2,1-2H3,(H2,23,27)(H,24,25)
InChIKeyNYLCSRTYVURTPJ-UHFFFAOYSA-N
XLogP1.88
TPSA152.48 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.49
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 3439641
[2-[[5-carbamoyl-3-(2-methoxyethoxycarbonyl)-4-methylthiophen-2-yl]amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 4519897
[2-(4-methoxyanilino)-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 2119601
[2-[[5-carbamoyl-3-(2-methoxyethoxycarbonyl)-4-methylthiophen-2-yl]amino]-2-oxoethyl] 2,4,5-trimethylfuran-3-carboxylate
CID 24524160
[2-(2,3-dimethylanilino)-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 4803815
ethyl 5-carbamoyl-4-methyl-2-[[2-[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]oxyacetyl]amino]thiophene-3-carboxylate
CID 2103607
[2-(3,5-dichloroanilino)-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 4857447
[2-[4-[(4-methoxyphenyl)carbamoyl]anilino]-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 35975008
[2-(2,4-dimethoxyanilino)-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 2555819
[2-(2-methoxyanilino)-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 2342841
dipropan-2-yl 5-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 1371064
2-methoxyethyl 5-carbamoyl-4-methyl-2-[[2-(2-phenoxyacetyl)oxyacetyl]amino]thiophene-3-carboxylate
CID 3425656

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 2-[[2-[3-(1,3-benzodioxol-5-yl)prop-2-enoyloxy]acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate?
The IUPAC name of 2-methoxyethyl 2-[[2-[3-(1,3-benzodioxol-5-yl)prop-2-enoyloxy]acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate (CID 3901588) is 2-methoxyethyl 2-[[2-[3-(1,3-benzodioxol-5-yl)prop-2-enoyloxy]acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate.
What is the SMILES notation for 2-methoxyethyl 2-[[2-[3-(1,3-benzodioxol-5-yl)prop-2-enoyloxy]acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate?
The canonical SMILES for 2-methoxyethyl 2-[[2-[3-(1,3-benzodioxol-5-yl)prop-2-enoyloxy]acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate is COCCOC(=O)c1c(NC(=O)COC(=O)C=Cc2ccc3c(c2)OCO3)sc(C(N)=O)c1C.
What is the InChIKey of 2-methoxyethyl 2-[[2-[3-(1,3-benzodioxol-5-yl)prop-2-enoyloxy]acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate?
The InChIKey is NYLCSRTYVURTPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O9S/c1-12-18(22(28)30-8-7-29-2)21(34-19(12)20(23)27)24-16(25)10-31-17(26)6-4-13-3-5-14-15(9-13)33-11-32-14/h3-6,9H,7-8,10-11H2,1-2H3,(H2,23,27)(H,24,25).
What are the key properties of 2-methoxyethyl 2-[[2-[3-(1,3-benzodioxol-5-yl)prop-2-enoyloxy]acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate?
2-methoxyethyl 2-[[2-[3-(1,3-benzodioxol-5-yl)prop-2-enoyloxy]acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate has a molecular weight of 490.49 g/mol, XLogP of 1.88, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 2-[[2-[3-(1,3-benzodioxol-5-yl)prop-2-enoyloxy]acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 3901588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).