dimethyl 5-amino-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)thiophene-2,4-dicarboxylate

C18H19NO6S2 — CID 7976559

IUPACdimethyl 5-amino-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)thiophene-2,4-dicarboxylate
SMILESCOC(=O)c1sc(N)c(C(=O)OC)c1CSc1ccc2c(c1)OCCCO2
InChIInChI=1S/C18H19NO6S2/c1-22-17(20)14-11(15(18(21)23-2)27-16(14)19)9-26-10-4-5-12-13(8-10)25-7-3-6-24-12/h4-5,8H,3,6-7,9,19H2,1-2H3
InChIKeyJBNRARLRAGQWBA-UHFFFAOYSA-N
MW409.49 g/mol
LogP3.36
Rot. Bonds5

About dimethyl 5-amino-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)thiophene-2,4-dicarboxylate

dimethyl 5-amino-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)thiophene-2,4-dicarboxylate (PubChem CID 7976559) has the molecular formula C18H19NO6S2 and a molecular weight of 409.49 g/mol. Its IUPAC name is dimethyl 5-amino-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)thiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-amino-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)thiophene-2,4-dicarboxylate
PubChem CID7976559
Molecular FormulaC18H19NO6S2
Molecular Weight409.49 g/mol
Exact Mass409.07
IUPAC Namedimethyl 5-amino-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)thiophene-2,4-dicarboxylate
SMILESCOC(=O)c1sc(N)c(C(=O)OC)c1CSc1ccc2c(c1)OCCCO2
InChIInChI=1S/C18H19NO6S2/c1-22-17(20)14-11(15(18(21)23-2)27-16(14)19)9-26-10-4-5-12-13(8-10)25-7-3-6-24-12/h4-5,8H,3,6-7,9,19H2,1-2H3
InChIKeyJBNRARLRAGQWBA-UHFFFAOYSA-N
XLogP3.36
TPSA97.08 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Aa(45)', 'substructure': 'N/A'}

Analyze dimethyl 5-amino-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)thiophene-2,4-dicarboxylate with MolForge

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Related Compounds

ethyl 5-amino-4-cyano-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)thiophene-2-carboxylate
CID 7976629
ethyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-4-fluoro-1-benzothiophene-2-carboxylate
CID 7716076
methyl 5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)furan-2-carboxylate
CID 7457846
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1-(2-methoxyphenyl)ethanone
CID 7976548
dimethyl 5-amino-3-(1,3-benzothiazol-2-ylsulfanylmethyl)thiophene-2,4-dicarboxylate
CID 7465237
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-(2,5-dimethoxyphenyl)acetamide
CID 7652740
dimethyl 5-amino-3-[(4-methyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]thiophene-2,4-dicarboxylate
CID 46435930
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-(2-methoxyphenyl)acetamide
CID 7976711
dimethyl 5-amino-3-(morpholin-4-ium-4-ylmethyl)thiophene-2,4-dicarboxylate
CID 2393624
2-chloro-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-1,3,4-thiadiazole
CID 115479668
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-(propylamino)propanamide
CID 115480134
2-amino-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-methylpentanoic acid
CID 115480116

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-amino-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)thiophene-2,4-dicarboxylate?
The IUPAC name of dimethyl 5-amino-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)thiophene-2,4-dicarboxylate (CID 7976559) is dimethyl 5-amino-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)thiophene-2,4-dicarboxylate.
What is the SMILES notation for dimethyl 5-amino-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)thiophene-2,4-dicarboxylate?
The canonical SMILES for dimethyl 5-amino-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)thiophene-2,4-dicarboxylate is COC(=O)c1sc(N)c(C(=O)OC)c1CSc1ccc2c(c1)OCCCO2.
What is the InChIKey of dimethyl 5-amino-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)thiophene-2,4-dicarboxylate?
The InChIKey is JBNRARLRAGQWBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO6S2/c1-22-17(20)14-11(15(18(21)23-2)27-16(14)19)9-26-10-4-5-12-13(8-10)25-7-3-6-24-12/h4-5,8H,3,6-7,9,19H2,1-2H3.
What are the key properties of dimethyl 5-amino-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)thiophene-2,4-dicarboxylate?
dimethyl 5-amino-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)thiophene-2,4-dicarboxylate has a molecular weight of 409.49 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-amino-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)thiophene-2,4-dicarboxylate is sourced from PubChem (CID 7976559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).