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

C17H17N5O3S2 — CID 2630181

IUPACethyl 2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]-5-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)CSc1nnnn1C
InChIInChI=1S/C17H17N5O3S2/c1-3-25-16(24)12-9-13(11-7-5-4-6-8-11)27-15(12)18-14(23)10-26-17-19-20-21-22(17)2/h4-9H,3,10H2,1-2H3,(H,18,23)
InChIKeyXMJWWBVCYHRYOI-UHFFFAOYSA-N
MW403.49 g/mol
LogP2.85
Rot. Bonds7

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

ethyl 2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]-5-phenylthiophene-3-carboxylate (PubChem CID 2630181) 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]-5-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]-5-phenylthiophene-3-carboxylate
PubChem CID2630181
Molecular FormulaC17H17N5O3S2
Molecular Weight403.49 g/mol
Exact Mass403.08
IUPAC Nameethyl 2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]-5-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)CSc1nnnn1C
InChIInChI=1S/C17H17N5O3S2/c1-3-25-16(24)12-9-13(11-7-5-4-6-8-11)27-15(12)18-14(23)10-26-17-19-20-21-22(17)2/h4-9H,3,10H2,1-2H3,(H,18,23)
InChIKeyXMJWWBVCYHRYOI-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

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
methyl 4,5-dimethyl-2-({[(1-methyl-1H-tetrazol-5-yl)sulfanyl]acetyl}amino)thiophene-3-carboxylate
CID 2630180
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
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 2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]-5-phenylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]-5-phenylthiophene-3-carboxylate (CID 2630181) is ethyl 2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]-5-phenylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]-5-phenylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]-5-phenylthiophene-3-carboxylate is CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)CSc1nnnn1C.
What is the InChIKey of ethyl 2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]-5-phenylthiophene-3-carboxylate?
The InChIKey is XMJWWBVCYHRYOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O3S2/c1-3-25-16(24)12-9-13(11-7-5-4-6-8-11)27-15(12)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 2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]-5-phenylthiophene-3-carboxylate?
ethyl 2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]-5-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]-5-phenylthiophene-3-carboxylate is sourced from PubChem (CID 2630181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).