ethyl 4-(4-methylphenyl)-2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate

C23H21N5O3S2 — CID 2323716

IUPACethyl 4-(4-methylphenyl)-2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)CSc1nnnn1-c1ccccc1
InChIInChI=1S/C23H21N5O3S2/c1-3-31-22(30)20-18(16-11-9-15(2)10-12-16)13-32-21(20)24-19(29)14-33-23-25-26-27-28(23)17-7-5-4-6-8-17/h4-13H,3,14H2,1-2H3,(H,24,29)
InChIKeyGCSMAUGNINVVNW-UHFFFAOYSA-N
MW479.59 g/mol
LogP4.61
Rot. Bonds8

About ethyl 4-(4-methylphenyl)-2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate

ethyl 4-(4-methylphenyl)-2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate (PubChem CID 2323716) has the molecular formula C23H21N5O3S2 and a molecular weight of 479.59 g/mol. Its IUPAC name is ethyl 4-(4-methylphenyl)-2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-methylphenyl)-2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate
PubChem CID2323716
Molecular FormulaC23H21N5O3S2
Molecular Weight479.59 g/mol
Exact Mass479.11
IUPAC Nameethyl 4-(4-methylphenyl)-2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)CSc1nnnn1-c1ccccc1
InChIInChI=1S/C23H21N5O3S2/c1-3-31-22(30)20-18(16-11-9-15(2)10-12-16)13-32-21(20)24-19(29)14-33-23-25-26-27-28(23)17-7-5-4-6-8-17/h4-13H,3,14H2,1-2H3,(H,24,29)
InChIKeyGCSMAUGNINVVNW-UHFFFAOYSA-N
XLogP4.61
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.59
LogP ≤ 54.61
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 4-(4-methylphenyl)-2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4-(4-methylphenyl)-2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate (CID 2323716) is ethyl 4-(4-methylphenyl)-2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-(4-methylphenyl)-2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-(4-methylphenyl)-2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)CSc1nnnn1-c1ccccc1.
What is the InChIKey of ethyl 4-(4-methylphenyl)-2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate?
The InChIKey is GCSMAUGNINVVNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O3S2/c1-3-31-22(30)20-18(16-11-9-15(2)10-12-16)13-32-21(20)24-19(29)14-33-23-25-26-27-28(23)17-7-5-4-6-8-17/h4-13H,3,14H2,1-2H3,(H,24,29).
What are the key properties of ethyl 4-(4-methylphenyl)-2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate?
ethyl 4-(4-methylphenyl)-2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate has a molecular weight of 479.59 g/mol, XLogP of 4.61, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-methylphenyl)-2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 2323716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).