ethyl 2-[[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate

C20H21N5O5S2 — CID 648320

IUPACethyl 2-[[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2nnnn2-c2ccc3c(c2)OCCO3)sc(C)c1C
InChIInChI=1S/C20H21N5O5S2/c1-4-28-19(27)17-11(2)12(3)32-18(17)21-16(26)10-31-20-22-23-24-25(20)13-5-6-14-15(9-13)30-8-7-29-14/h5-6,9H,4,7-8,10H2,1-3H3,(H,21,26)
InChIKeyFOWPULQWKRBXLG-UHFFFAOYSA-N
MW475.55 g/mol
LogP3.02
Rot. Bonds7

About ethyl 2-[[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate

ethyl 2-[[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 648320) has the molecular formula C20H21N5O5S2 and a molecular weight of 475.55 g/mol. Its IUPAC name is ethyl 2-[[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
PubChem CID648320
Molecular FormulaC20H21N5O5S2
Molecular Weight475.55 g/mol
Exact Mass475.10
IUPAC Nameethyl 2-[[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2nnnn2-c2ccc3c(c2)OCCO3)sc(C)c1C
InChIInChI=1S/C20H21N5O5S2/c1-4-28-19(27)17-11(2)12(3)32-18(17)21-16(26)10-31-20-22-23-24-25(20)13-5-6-14-15(9-13)30-8-7-29-14/h5-6,9H,4,7-8,10H2,1-3H3,(H,21,26)
InChIKeyFOWPULQWKRBXLG-UHFFFAOYSA-N
XLogP3.02
TPSA117.46 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.55
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate (CID 648320) is ethyl 2-[[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CSc2nnnn2-c2ccc3c(c2)OCCO3)sc(C)c1C.
What is the InChIKey of ethyl 2-[[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is FOWPULQWKRBXLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O5S2/c1-4-28-19(27)17-11(2)12(3)32-18(17)21-16(26)10-31-20-22-23-24-25(20)13-5-6-14-15(9-13)30-8-7-29-14/h5-6,9H,4,7-8,10H2,1-3H3,(H,21,26).
What are the key properties of ethyl 2-[[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
ethyl 2-[[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 475.55 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 648320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).