methyl 5-phenyl-2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate

C21H17N5O3S2 — CID 2239091

IUPACmethyl 5-phenyl-2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate
SMILESCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)CSc1nnnn1-c1ccccc1
InChIInChI=1S/C21H17N5O3S2/c1-29-20(28)16-12-17(14-8-4-2-5-9-14)31-19(16)22-18(27)13-30-21-23-24-25-26(21)15-10-6-3-7-11-15/h2-12H,13H2,1H3,(H,22,27)
InChIKeyUIVKKQMYBSCLBV-UHFFFAOYSA-N
MW451.53 g/mol
LogP3.91
Rot. Bonds7

About methyl 5-phenyl-2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate

methyl 5-phenyl-2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate (PubChem CID 2239091) has the molecular formula C21H17N5O3S2 and a molecular weight of 451.53 g/mol. Its IUPAC name is methyl 5-phenyl-2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-phenyl-2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate
PubChem CID2239091
Molecular FormulaC21H17N5O3S2
Molecular Weight451.53 g/mol
Exact Mass451.08
IUPAC Namemethyl 5-phenyl-2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate
SMILESCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)CSc1nnnn1-c1ccccc1
InChIInChI=1S/C21H17N5O3S2/c1-29-20(28)16-12-17(14-8-4-2-5-9-14)31-19(16)22-18(27)13-30-21-23-24-25-26(21)15-10-6-3-7-11-15/h2-12H,13H2,1H3,(H,22,27)
InChIKeyUIVKKQMYBSCLBV-UHFFFAOYSA-N
XLogP3.91
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 5-phenyl-2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate?
The IUPAC name of methyl 5-phenyl-2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate (CID 2239091) is methyl 5-phenyl-2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 5-phenyl-2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for methyl 5-phenyl-2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate is COC(=O)c1cc(-c2ccccc2)sc1NC(=O)CSc1nnnn1-c1ccccc1.
What is the InChIKey of methyl 5-phenyl-2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate?
The InChIKey is UIVKKQMYBSCLBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O3S2/c1-29-20(28)16-12-17(14-8-4-2-5-9-14)31-19(16)22-18(27)13-30-21-23-24-25-26(21)15-10-6-3-7-11-15/h2-12H,13H2,1H3,(H,22,27).
What are the key properties of methyl 5-phenyl-2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate?
methyl 5-phenyl-2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate has a molecular weight of 451.53 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-phenyl-2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 2239091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).