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

C17H17N5O3S2 — CID 2103678

IUPACethyl 3-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]-5-phenylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)CSc1nnnn1C
InChIInChI=1S/C17H17N5O3S2/c1-3-25-16(24)15-12(9-13(27-15)11-7-5-4-6-8-11)18-14(23)10-26-17-19-20-21-22(17)2/h4-9H,3,10H2,1-2H3,(H,18,23)
InChIKeyAPQJYKUQUGXGIX-UHFFFAOYSA-N
MW403.49 g/mol
LogP2.85
Rot. Bonds7

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

ethyl 3-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]-5-phenylthiophene-2-carboxylate (PubChem CID 2103678) has the molecular formula C17H17N5O3S2 and a molecular weight of 403.49 g/mol. Its IUPAC name is ethyl 3-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]-5-phenylthiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]-5-phenylthiophene-2-carboxylate
PubChem CID2103678
Molecular FormulaC17H17N5O3S2
Molecular Weight403.49 g/mol
Exact Mass403.08
IUPAC Nameethyl 3-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]-5-phenylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)CSc1nnnn1C
InChIInChI=1S/C17H17N5O3S2/c1-3-25-16(24)15-12(9-13(27-15)11-7-5-4-6-8-11)18-14(23)10-26-17-19-20-21-22(17)2/h4-9H,3,10H2,1-2H3,(H,18,23)
InChIKeyAPQJYKUQUGXGIX-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

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Related Compounds

2-[2-(1-Methyl-1H-tetrazol-5-ylsulfanyl)-acetylamino]-benzoic acid ethyl ester
CID 864609
methyl 3-[({[1-(2-methylphenyl)-1H-tetrazol-5-yl]thio}acetyl)amino]-2-thiophenecarboxylate
CID 2213906
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-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-5-phenylthiophene-3-carboxylate
CID 2462841
Ethyl 5-methyl-4-(4-methylphenyl)-2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate
CID 2630150
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
methyl 2-({[(1-benzyl-1H-tetrazol-5-yl)thio]acetyl}amino)-3-thiophenecarboxylate
CID 2301845
Ethyl 2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]-5-phenylthiophene-3-carboxylate
CID 2630181
Ethyl 4-(2,4-dimethylphenyl)-2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate
CID 2630238
ethyl 6-methyl-2-({[(1-phenyl-1H-tetrazol-5-yl)thio]acetyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2910478

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]-5-phenylthiophene-2-carboxylate?
The IUPAC name of ethyl 3-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]-5-phenylthiophene-2-carboxylate (CID 2103678) is ethyl 3-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]-5-phenylthiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]-5-phenylthiophene-2-carboxylate?
The canonical SMILES for ethyl 3-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]-5-phenylthiophene-2-carboxylate is CCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)CSc1nnnn1C.
What is the InChIKey of ethyl 3-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]-5-phenylthiophene-2-carboxylate?
The InChIKey is APQJYKUQUGXGIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O3S2/c1-3-25-16(24)15-12(9-13(27-15)11-7-5-4-6-8-11)18-14(23)10-26-17-19-20-21-22(17)2/h4-9H,3,10H2,1-2H3,(H,18,23).
What are the key properties of ethyl 3-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]-5-phenylthiophene-2-carboxylate?
ethyl 3-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]-5-phenylthiophene-2-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 3-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]-5-phenylthiophene-2-carboxylate is sourced from PubChem (CID 2103678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).