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

C19H19N5O5S2 — CID 652791

IUPACethyl 2-[[2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2nnnn2-c2ccc3c(c2)OCO3)sc(C)c1C
InChIInChI=1S/C19H19N5O5S2/c1-4-27-18(26)16-10(2)11(3)31-17(16)20-15(25)8-30-19-21-22-23-24(19)12-5-6-13-14(7-12)29-9-28-13/h5-7H,4,8-9H2,1-3H3,(H,20,25)
InChIKeyGJZPFTLXOCJIGD-UHFFFAOYSA-N
MW461.53 g/mol
LogP2.98
Rot. Bonds7

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

ethyl 2-[[2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 652791) has the molecular formula C19H19N5O5S2 and a molecular weight of 461.53 g/mol. Its IUPAC name is ethyl 2-[[2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
PubChem CID652791
Molecular FormulaC19H19N5O5S2
Molecular Weight461.53 g/mol
Exact Mass461.08
IUPAC Nameethyl 2-[[2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2nnnn2-c2ccc3c(c2)OCO3)sc(C)c1C
InChIInChI=1S/C19H19N5O5S2/c1-4-27-18(26)16-10(2)11(3)31-17(16)20-15(25)8-30-19-21-22-23-24(19)12-5-6-13-14(7-12)29-9-28-13/h5-7H,4,8-9H2,1-3H3,(H,20,25)
InChIKeyGJZPFTLXOCJIGD-UHFFFAOYSA-N
XLogP2.98
TPSA117.46 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.53
LogP ≤ 52.98
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-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate (CID 652791) is ethyl 2-[[2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CSc2nnnn2-c2ccc3c(c2)OCO3)sc(C)c1C.
What is the InChIKey of ethyl 2-[[2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is GJZPFTLXOCJIGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O5S2/c1-4-27-18(26)16-10(2)11(3)31-17(16)20-15(25)8-30-19-21-22-23-24(19)12-5-6-13-14(7-12)29-9-28-13/h5-7H,4,8-9H2,1-3H3,(H,20,25).
What are the key properties of ethyl 2-[[2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
ethyl 2-[[2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 461.53 g/mol, XLogP of 2.98, 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-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 652791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).