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

C19H21N5O3S2 — CID 2630238

IUPACethyl 4-(2,4-dimethylphenyl)-2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C)cc2C)csc1NC(=O)CSc1nnnn1C
InChIInChI=1S/C19H21N5O3S2/c1-5-27-18(26)16-14(13-7-6-11(2)8-12(13)3)9-28-17(16)20-15(25)10-29-19-21-22-23-24(19)4/h6-9H,5,10H2,1-4H3,(H,20,25)
InChIKeyOFHMVPOWLNZPFF-UHFFFAOYSA-N
MW431.54 g/mol
LogP3.46
Rot. Bonds7

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

ethyl 4-(2,4-dimethylphenyl)-2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate (PubChem CID 2630238) has the molecular formula C19H21N5O3S2 and a molecular weight of 431.54 g/mol. Its IUPAC name is ethyl 4-(2,4-dimethylphenyl)-2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2,4-dimethylphenyl)-2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate
PubChem CID2630238
Molecular FormulaC19H21N5O3S2
Molecular Weight431.54 g/mol
Exact Mass431.11
IUPAC Nameethyl 4-(2,4-dimethylphenyl)-2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C)cc2C)csc1NC(=O)CSc1nnnn1C
InChIInChI=1S/C19H21N5O3S2/c1-5-27-18(26)16-14(13-7-6-11(2)8-12(13)3)9-28-17(16)20-15(25)10-29-19-21-22-23-24(19)4/h6-9H,5,10H2,1-4H3,(H,20,25)
InChIKeyOFHMVPOWLNZPFF-UHFFFAOYSA-N
XLogP3.46
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

Analyze ethyl 4-(2,4-dimethylphenyl)-2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate with MolForge

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Related Compounds

4,5-Dimethyl-2-[2-(1-methyl-1H-tetrazol-5-ylsulfanyl)-acetylamino]-thiophene-3-carboxylic acid ethyl ester
CID 648007
Ethyl 3-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]-5-phenylthiophene-2-carboxylate
CID 2103678
methyl 2-{2-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]acetamido}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2239590
Ethyl 2-({[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl}amino)-5-methyl-4-(4-methylphenyl)thiophene-3-carboxylate
CID 2438268
Ethyl 2-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-5-phenylthiophene-3-carboxylate
CID 2462841
Ethyl 5-methyl-4-phenyl-2-[[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate
CID 2507677
Ethyl 5-methyl-4-(4-methylphenyl)-2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate
CID 2630150
Ethyl 5-ethyl-4-methyl-2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate
CID 2630233
Ethyl 2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]-4-phenylthiophene-3-carboxylate
CID 2630279
methyl 6-methyl-2-({[(1-phenyl-1H-tetraazol-5-yl)thio]acetyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2998370
Ethyl 2-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]propanoylamino]-5-phenylthiophene-3-carboxylate
CID 4271185
ethyl 2-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-5-bromo-4-phenylthiophene-3-carboxylate
CID 2099547

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2,4-dimethylphenyl)-2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4-(2,4-dimethylphenyl)-2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate (CID 2630238) is ethyl 4-(2,4-dimethylphenyl)-2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-(2,4-dimethylphenyl)-2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-(2,4-dimethylphenyl)-2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccc(C)cc2C)csc1NC(=O)CSc1nnnn1C.
What is the InChIKey of ethyl 4-(2,4-dimethylphenyl)-2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate?
The InChIKey is OFHMVPOWLNZPFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O3S2/c1-5-27-18(26)16-14(13-7-6-11(2)8-12(13)3)9-28-17(16)20-15(25)10-29-19-21-22-23-24(19)4/h6-9H,5,10H2,1-4H3,(H,20,25).
What are the key properties of ethyl 4-(2,4-dimethylphenyl)-2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate?
ethyl 4-(2,4-dimethylphenyl)-2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate has a molecular weight of 431.54 g/mol, XLogP of 3.46, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2,4-dimethylphenyl)-2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 2630238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).