(5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate

C18H16N2O6S — CID 7841768

IUPAC(5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
SMILESCCOC(=O)c1sc(N)c(C#N)c1COC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H16N2O6S/c1-2-23-18(22)15-12(11(8-19)16(20)27-15)9-26-17(21)10-3-4-13-14(7-10)25-6-5-24-13/h3-4,7H,2,5-6,9,20H2,1H3
InChIKeyUIIBWPHFYNKNRJ-UHFFFAOYSA-N
MW388.40 g/mol
LogP2.51
Rot. Bonds5

About (5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate

(5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate (PubChem CID 7841768) has the molecular formula C18H16N2O6S and a molecular weight of 388.40 g/mol. Its IUPAC name is (5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate.

Molecular Properties

Compound Name(5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
PubChem CID7841768
Molecular FormulaC18H16N2O6S
Molecular Weight388.40 g/mol
Exact Mass388.07
IUPAC Name(5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
SMILESCCOC(=O)c1sc(N)c(C#N)c1COC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H16N2O6S/c1-2-23-18(22)15-12(11(8-19)16(20)27-15)9-26-17(21)10-3-4-13-14(7-10)25-6-5-24-13/h3-4,7H,2,5-6,9,20H2,1H3
InChIKeyUIIBWPHFYNKNRJ-UHFFFAOYSA-N
XLogP2.51
TPSA120.87 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.40
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 5-amino-3-[(4-bromobenzoyl)oxymethyl]-4-cyanothiophene-2-carboxylate
CID 7783507
(5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 7825547
ethyl 5-amino-4-cyano-3-[(3,5-difluorobenzoyl)oxymethyl]thiophene-2-carboxylate
CID 2570653
ethyl 5-amino-4-cyano-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)thiophene-2-carboxylate
CID 7976629
ethyl 5-amino-4-cyano-3-[(3-methyl-4-nitrobenzoyl)oxymethyl]thiophene-2-carboxylate
CID 7759683
ethyl 5-amino-4-cyano-3-[(2-hydroxybenzoyl)oxymethyl]thiophene-2-carboxylate
CID 7797984
(5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl 2-butyl-1,3-dioxoisoindole-5-carboxylate
CID 42979572
ethyl 2,3,5,6-tetrahydro-1,4,7-benzotrioxonine-9-carboxylate
CID 138479505
diethyl 2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene-11,24-dicarboxylate
CID 3590202
ethyl 5-amino-4-cyano-3-[(5-nitrothiophene-2-carbonyl)oxymethyl]thiophene-2-carboxylate
CID 2112443
ethyl 5-amino-4-cyano-3-[[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoyl]oxymethyl]thiophene-2-carboxylate
CID 33042658
ethyl 5-amino-4-cyano-3-[[2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetyl]oxymethyl]thiophene-2-carboxylate
CID 8535931

Frequently Asked Questions

What is the IUPAC name of (5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
The IUPAC name of (5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate (CID 7841768) is (5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate.
What is the SMILES notation for (5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
The canonical SMILES for (5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate is CCOC(=O)c1sc(N)c(C#N)c1COC(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of (5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
The InChIKey is UIIBWPHFYNKNRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O6S/c1-2-23-18(22)15-12(11(8-19)16(20)27-15)9-26-17(21)10-3-4-13-14(7-10)25-6-5-24-13/h3-4,7H,2,5-6,9,20H2,1H3.
What are the key properties of (5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
(5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate has a molecular weight of 388.40 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate is sourced from PubChem (CID 7841768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).