ethyl 4-carbamoyl-5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-3-methylthiophene-2-carboxylate

C18H18N2O6S — CID 7521217

IUPACethyl 4-carbamoyl-5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2ccc3c(c2)OCCO3)c(C(N)=O)c1C
InChIInChI=1S/C18H18N2O6S/c1-3-24-18(23)14-9(2)13(15(19)21)17(27-14)20-16(22)10-4-5-11-12(8-10)26-7-6-25-11/h4-5,8H,3,6-7H2,1-2H3,(H2,19,21)(H,20,22)
InChIKeyXQWSHYOHBGJYQM-UHFFFAOYSA-N
MW390.42 g/mol
LogP2.36
Rot. Bonds5

About ethyl 4-carbamoyl-5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-3-methylthiophene-2-carboxylate

ethyl 4-carbamoyl-5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-3-methylthiophene-2-carboxylate (PubChem CID 7521217) has the molecular formula C18H18N2O6S and a molecular weight of 390.42 g/mol. Its IUPAC name is ethyl 4-carbamoyl-5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-carbamoyl-5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-3-methylthiophene-2-carboxylate
PubChem CID7521217
Molecular FormulaC18H18N2O6S
Molecular Weight390.42 g/mol
Exact Mass390.09
IUPAC Nameethyl 4-carbamoyl-5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2ccc3c(c2)OCCO3)c(C(N)=O)c1C
InChIInChI=1S/C18H18N2O6S/c1-3-24-18(23)14-9(2)13(15(19)21)17(27-14)20-16(22)10-4-5-11-12(8-10)26-7-6-25-11/h4-5,8H,3,6-7H2,1-2H3,(H2,19,21)(H,20,22)
InChIKeyXQWSHYOHBGJYQM-UHFFFAOYSA-N
XLogP2.36
TPSA116.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 4-carbamoyl-5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-3-methylthiophene-2-carboxylate with MolForge

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Related Compounds

2-O-tert-butyl 4-O-ethyl 5-(1,3-benzodioxole-5-carbonylamino)-3-methylthiophene-2,4-dicarboxylate
CID 4088680
ethyl 2-(1,3-benzodioxole-5-carbonylamino)-4,5-dimethylthiophene-3-carboxylate
CID 673523
diethyl 5-(1,3-benzodioxole-5-carbonylcarbamothioylamino)-3-methylthiophene-2,4-dicarboxylate
CID 3494062
diethyl 5-[[4-[[3,5-bis(ethoxycarbonyl)-4-methylthiophen-2-yl]carbamoyl]benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 5050766
N-(3-carbamoyl-4-ethyl-5-methylthiophen-2-yl)-1,3-benzodioxole-5-carboxamide
CID 673535
diethyl 5-[2-[[5-(1,3-benzodioxole-5-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 23761030
diethyl 5-[(3,4-difluorobenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 1227156
ethyl 2-(1,3-benzodioxole-5-carbonylamino)-5-[(2,5-dimethoxyphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 17063166
ethyl 2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-5-phenylthiophene-3-carboxylate
CID 1042465
ethyl 5-acetyl-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]amino]-4-methylthiophene-3-carboxylate
CID 110827711
ethyl 2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 18291127
ethyl 4-carbamoyl-3-methyl-5-[(3-pentoxybenzoyl)amino]thiophene-2-carboxylate
CID 7521216

Frequently Asked Questions

What is the IUPAC name of ethyl 4-carbamoyl-5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-3-methylthiophene-2-carboxylate?
The IUPAC name of ethyl 4-carbamoyl-5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-3-methylthiophene-2-carboxylate (CID 7521217) is ethyl 4-carbamoyl-5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-3-methylthiophene-2-carboxylate.
What is the SMILES notation for ethyl 4-carbamoyl-5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-3-methylthiophene-2-carboxylate?
The canonical SMILES for ethyl 4-carbamoyl-5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-3-methylthiophene-2-carboxylate is CCOC(=O)c1sc(NC(=O)c2ccc3c(c2)OCCO3)c(C(N)=O)c1C.
What is the InChIKey of ethyl 4-carbamoyl-5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-3-methylthiophene-2-carboxylate?
The InChIKey is XQWSHYOHBGJYQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O6S/c1-3-24-18(23)14-9(2)13(15(19)21)17(27-14)20-16(22)10-4-5-11-12(8-10)26-7-6-25-11/h4-5,8H,3,6-7H2,1-2H3,(H2,19,21)(H,20,22).
What are the key properties of ethyl 4-carbamoyl-5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-3-methylthiophene-2-carboxylate?
ethyl 4-carbamoyl-5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-3-methylthiophene-2-carboxylate has a molecular weight of 390.42 g/mol, XLogP of 2.36, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-carbamoyl-5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-3-methylthiophene-2-carboxylate is sourced from PubChem (CID 7521217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).