ethyl 5-amino-4-cyano-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)thiophene-2-carboxylate

C18H18N2O4S2 — CID 7976629

IUPACethyl 5-amino-4-cyano-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(N)c(C#N)c1CSc1ccc2c(c1)OCCCO2
InChIInChI=1S/C18H18N2O4S2/c1-2-22-18(21)16-13(12(9-19)17(20)26-16)10-25-11-4-5-14-15(8-11)24-7-3-6-23-14/h4-5,8H,2-3,6-7,10,20H2,1H3
InChIKeyMMDJZGOXZSFCEW-UHFFFAOYSA-N
MW390.49 g/mol
LogP3.83
Rot. Bonds5

About ethyl 5-amino-4-cyano-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)thiophene-2-carboxylate

ethyl 5-amino-4-cyano-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)thiophene-2-carboxylate (PubChem CID 7976629) has the molecular formula C18H18N2O4S2 and a molecular weight of 390.49 g/mol. Its IUPAC name is ethyl 5-amino-4-cyano-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-4-cyano-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)thiophene-2-carboxylate
PubChem CID7976629
Molecular FormulaC18H18N2O4S2
Molecular Weight390.49 g/mol
Exact Mass390.07
IUPAC Nameethyl 5-amino-4-cyano-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(N)c(C#N)c1CSc1ccc2c(c1)OCCCO2
InChIInChI=1S/C18H18N2O4S2/c1-2-22-18(21)16-13(12(9-19)17(20)26-16)10-25-11-4-5-14-15(8-11)24-7-3-6-23-14/h4-5,8H,2-3,6-7,10,20H2,1H3
InChIKeyMMDJZGOXZSFCEW-UHFFFAOYSA-N
XLogP3.83
TPSA94.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 5-amino-4-cyano-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)thiophene-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 5-amino-4-cyano-3-(naphthalen-2-ylsulfanylmethyl)thiophene-2-carboxylate
CID 7402900
dimethyl 5-amino-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)thiophene-2,4-dicarboxylate
CID 7976559
(5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7841768
ethyl 5-amino-3-[(3-chloro-4-fluorophenyl)sulfanylmethyl]-4-cyanothiophene-2-carboxylate
CID 8680590
ethyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-4-fluoro-1-benzothiophene-2-carboxylate
CID 7716076
(5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 7825547
ethyl 5-amino-3-(azocan-1-ium-1-ylmethyl)-4-cyanothiophene-2-carboxylate
CID 8583550
ethyl 5-amino-4-cyano-3-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]thiophene-2-carboxylate
CID 7418122
ethyl 5-amino-4-cyano-3-[(4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]thiophene-2-carboxylate
CID 8988184
ethyl 5-amino-4-cyano-3-[[1-(2-methylphenyl)tetrazol-5-yl]sulfanylmethyl]thiophene-2-carboxylate
CID 7646894
ethyl 5-amino-4-cyano-3-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]thiophene-2-carboxylate
CID 16603375
ethyl 5-amino-4-cyano-3-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]thiophene-2-carboxylate
CID 8911065

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-4-cyano-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)thiophene-2-carboxylate?
The IUPAC name of ethyl 5-amino-4-cyano-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)thiophene-2-carboxylate (CID 7976629) is ethyl 5-amino-4-cyano-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)thiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-amino-4-cyano-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)thiophene-2-carboxylate?
The canonical SMILES for ethyl 5-amino-4-cyano-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)thiophene-2-carboxylate is CCOC(=O)c1sc(N)c(C#N)c1CSc1ccc2c(c1)OCCCO2.
What is the InChIKey of ethyl 5-amino-4-cyano-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)thiophene-2-carboxylate?
The InChIKey is MMDJZGOXZSFCEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4S2/c1-2-22-18(21)16-13(12(9-19)17(20)26-16)10-25-11-4-5-14-15(8-11)24-7-3-6-23-14/h4-5,8H,2-3,6-7,10,20H2,1H3.
What are the key properties of ethyl 5-amino-4-cyano-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)thiophene-2-carboxylate?
ethyl 5-amino-4-cyano-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)thiophene-2-carboxylate has a molecular weight of 390.49 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-4-cyano-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)thiophene-2-carboxylate is sourced from PubChem (CID 7976629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).