ethyl 2-(furan-2-carbonylamino)-6,7-dimethoxy-4H-indeno[2,1-b]thiophene-1-carboxylate

C21H19NO6S — CID 71703384

IUPACethyl 2-(furan-2-carbonylamino)-6,7-dimethoxy-4H-indeno[2,1-b]thiophene-1-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccco2)sc2c1-c1cc(OC)c(OC)cc1C2
InChIInChI=1S/C21H19NO6S/c1-4-27-21(24)18-17-12-10-15(26-3)14(25-2)8-11(12)9-16(17)29-20(18)22-19(23)13-6-5-7-28-13/h5-8,10H,4,9H2,1-3H3,(H,22,23)
InChIKeySKYITACUDCQBEC-UHFFFAOYSA-N
MW413.45 g/mol
LogP4.36
Rot. Bonds6

About ethyl 2-(furan-2-carbonylamino)-6,7-dimethoxy-4H-indeno[2,1-b]thiophene-1-carboxylate

ethyl 2-(furan-2-carbonylamino)-6,7-dimethoxy-4H-indeno[2,1-b]thiophene-1-carboxylate (PubChem CID 71703384) has the molecular formula C21H19NO6S and a molecular weight of 413.45 g/mol. Its IUPAC name is ethyl 2-(furan-2-carbonylamino)-6,7-dimethoxy-4H-indeno[2,1-b]thiophene-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-(furan-2-carbonylamino)-6,7-dimethoxy-4H-indeno[2,1-b]thiophene-1-carboxylate
PubChem CID71703384
Molecular FormulaC21H19NO6S
Molecular Weight413.45 g/mol
Exact Mass413.09
IUPAC Nameethyl 2-(furan-2-carbonylamino)-6,7-dimethoxy-4H-indeno[2,1-b]thiophene-1-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccco2)sc2c1-c1cc(OC)c(OC)cc1C2
InChIInChI=1S/C21H19NO6S/c1-4-27-21(24)18-17-12-10-15(26-3)14(25-2)8-11(12)9-16(17)29-20(18)22-19(23)13-6-5-7-28-13/h5-8,10H,4,9H2,1-3H3,(H,22,23)
InChIKeySKYITACUDCQBEC-UHFFFAOYSA-N
XLogP4.36
TPSA87.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(furan-2-carbonylamino)-6,7-dimethoxy-4H-indeno[2,1-b]thiophene-1-carboxylate?
The IUPAC name of ethyl 2-(furan-2-carbonylamino)-6,7-dimethoxy-4H-indeno[2,1-b]thiophene-1-carboxylate (CID 71703384) is ethyl 2-(furan-2-carbonylamino)-6,7-dimethoxy-4H-indeno[2,1-b]thiophene-1-carboxylate.
What is the SMILES notation for ethyl 2-(furan-2-carbonylamino)-6,7-dimethoxy-4H-indeno[2,1-b]thiophene-1-carboxylate?
The canonical SMILES for ethyl 2-(furan-2-carbonylamino)-6,7-dimethoxy-4H-indeno[2,1-b]thiophene-1-carboxylate is CCOC(=O)c1c(NC(=O)c2ccco2)sc2c1-c1cc(OC)c(OC)cc1C2.
What is the InChIKey of ethyl 2-(furan-2-carbonylamino)-6,7-dimethoxy-4H-indeno[2,1-b]thiophene-1-carboxylate?
The InChIKey is SKYITACUDCQBEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO6S/c1-4-27-21(24)18-17-12-10-15(26-3)14(25-2)8-11(12)9-16(17)29-20(18)22-19(23)13-6-5-7-28-13/h5-8,10H,4,9H2,1-3H3,(H,22,23).
What are the key properties of ethyl 2-(furan-2-carbonylamino)-6,7-dimethoxy-4H-indeno[2,1-b]thiophene-1-carboxylate?
ethyl 2-(furan-2-carbonylamino)-6,7-dimethoxy-4H-indeno[2,1-b]thiophene-1-carboxylate has a molecular weight of 413.45 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(furan-2-carbonylamino)-6,7-dimethoxy-4H-indeno[2,1-b]thiophene-1-carboxylate is sourced from PubChem (CID 71703384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).