ethyl 2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]-4-phenylthiophene-3-carboxylate

C17H17N5O3S2 — CID 2630279

IUPACethyl 2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CSc1nnnn1C
InChIInChI=1S/C17H17N5O3S2/c1-3-25-16(24)14-12(11-7-5-4-6-8-11)9-26-15(14)18-13(23)10-27-17-19-20-21-22(17)2/h4-9H,3,10H2,1-2H3,(H,18,23)
InChIKeyREVJINPNIJEZIE-UHFFFAOYSA-N
MW403.49 g/mol
LogP2.85
Rot. Bonds7

About ethyl 2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]-4-phenylthiophene-3-carboxylate

ethyl 2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]-4-phenylthiophene-3-carboxylate (PubChem CID 2630279) has the molecular formula C17H17N5O3S2 and a molecular weight of 403.49 g/mol. Its IUPAC name is ethyl 2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]-4-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]-4-phenylthiophene-3-carboxylate
PubChem CID2630279
Molecular FormulaC17H17N5O3S2
Molecular Weight403.49 g/mol
Exact Mass403.08
IUPAC Nameethyl 2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CSc1nnnn1C
InChIInChI=1S/C17H17N5O3S2/c1-3-25-16(24)14-12(11-7-5-4-6-8-11)9-26-15(14)18-13(23)10-27-17-19-20-21-22(17)2/h4-9H,3,10H2,1-2H3,(H,18,23)
InChIKeyREVJINPNIJEZIE-UHFFFAOYSA-N
XLogP2.85
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]-4-phenylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]-4-phenylthiophene-3-carboxylate (CID 2630279) is ethyl 2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]-4-phenylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]-4-phenylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]-4-phenylthiophene-3-carboxylate is CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CSc1nnnn1C.
What is the InChIKey of ethyl 2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]-4-phenylthiophene-3-carboxylate?
The InChIKey is REVJINPNIJEZIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O3S2/c1-3-25-16(24)14-12(11-7-5-4-6-8-11)9-26-15(14)18-13(23)10-27-17-19-20-21-22(17)2/h4-9H,3,10H2,1-2H3,(H,18,23).
What are the key properties of ethyl 2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]-4-phenylthiophene-3-carboxylate?
ethyl 2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]-4-phenylthiophene-3-carboxylate has a molecular weight of 403.49 g/mol, XLogP of 2.85, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]-4-phenylthiophene-3-carboxylate is sourced from PubChem (CID 2630279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).