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

C18H17N5O5S2 — CID 645124

IUPACmethyl 2-[[2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CSc2nnnn2-c2ccc3c(c2)OCO3)sc(C)c1C
InChIInChI=1S/C18H17N5O5S2/c1-9-10(2)30-16(15(9)17(25)26-3)19-14(24)7-29-18-20-21-22-23(18)11-4-5-12-13(6-11)28-8-27-12/h4-6H,7-8H2,1-3H3,(H,19,24)
InChIKeyUFKNSOXIABQRFO-UHFFFAOYSA-N
MW447.50 g/mol
LogP2.59
Rot. Bonds6

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

methyl 2-[[2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 645124) has the molecular formula C18H17N5O5S2 and a molecular weight of 447.50 g/mol. Its IUPAC name is methyl 2-[[2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
PubChem CID645124
Molecular FormulaC18H17N5O5S2
Molecular Weight447.50 g/mol
Exact Mass447.07
IUPAC Namemethyl 2-[[2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CSc2nnnn2-c2ccc3c(c2)OCO3)sc(C)c1C
InChIInChI=1S/C18H17N5O5S2/c1-9-10(2)30-16(15(9)17(25)26-3)19-14(24)7-29-18-20-21-22-23(18)11-4-5-12-13(6-11)28-8-27-12/h4-6H,7-8H2,1-3H3,(H,19,24)
InChIKeyUFKNSOXIABQRFO-UHFFFAOYSA-N
XLogP2.59
TPSA117.46 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.50
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze methyl 2-[[2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate (CID 645124) is methyl 2-[[2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate is COC(=O)c1c(NC(=O)CSc2nnnn2-c2ccc3c(c2)OCO3)sc(C)c1C.
What is the InChIKey of methyl 2-[[2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is UFKNSOXIABQRFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O5S2/c1-9-10(2)30-16(15(9)17(25)26-3)19-14(24)7-29-18-20-21-22-23(18)11-4-5-12-13(6-11)28-8-27-12/h4-6H,7-8H2,1-3H3,(H,19,24).
What are the key properties of methyl 2-[[2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
methyl 2-[[2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 447.50 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 645124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).