ethyl 2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate

C21H25N5O5S — CID 55312007

IUPACethyl 2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)Cn2nnc(-c3ccc(OC)c(OC)c3)n2)sc(C)c1CC
InChIInChI=1S/C21H25N5O5S/c1-6-14-12(3)32-20(18(14)21(28)31-7-2)22-17(27)11-26-24-19(23-25-26)13-8-9-15(29-4)16(10-13)30-5/h8-10H,6-7,11H2,1-5H3,(H,22,27)
InChIKeyRKZIFGFRBAXMOG-UHFFFAOYSA-N
MW459.53 g/mol
LogP3.11
Rot. Bonds9

About ethyl 2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate

ethyl 2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate (PubChem CID 55312007) has the molecular formula C21H25N5O5S and a molecular weight of 459.53 g/mol. Its IUPAC name is ethyl 2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate
PubChem CID55312007
Molecular FormulaC21H25N5O5S
Molecular Weight459.53 g/mol
Exact Mass459.16
IUPAC Nameethyl 2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)Cn2nnc(-c3ccc(OC)c(OC)c3)n2)sc(C)c1CC
InChIInChI=1S/C21H25N5O5S/c1-6-14-12(3)32-20(18(14)21(28)31-7-2)22-17(27)11-26-24-19(23-25-26)13-8-9-15(29-4)16(10-13)30-5/h8-10H,6-7,11H2,1-5H3,(H,22,27)
InChIKeyRKZIFGFRBAXMOG-UHFFFAOYSA-N
XLogP3.11
TPSA117.46 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.53
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze ethyl 2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate with MolForge

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Related Compounds

2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-N-(4-methylphenyl)acetamide
CID 1164686
methyl 4,5-dimethyl-2-[[2-(5-phenyltetrazol-2-yl)acetyl]amino]thiophene-3-carboxylate
CID 7634137
N-(3-chlorophenyl)-2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetamide
CID 1164675
N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[5-(3-methoxy-4-phenylmethoxyphenyl)tetrazol-2-yl]acetamide
CID 1169410
N-(2,5-dimethoxyphenyl)-2-[5-(4-methylphenyl)tetrazol-2-yl]acetamide
CID 1169429
ethyl 2-[(2-bromoacetyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 60651187
N-(3-chloro-2-methylphenyl)-2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetamide
CID 1164687
N-(2,4-difluorophenyl)-2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetamide
CID 1080294
ethyl 2-(cyclohexanecarbonylamino)-4-(3,4-dimethoxyphenyl)-5-methylthiophene-3-carboxylate
CID 2946707
2-[5-(3-ethoxy-4-methoxyphenyl)tetrazol-2-yl]-N-(3-fluorophenyl)acetamide
CID 19798541
N-(1,3-benzodioxol-5-yl)-2-[5-(3-ethoxy-4-methoxyphenyl)tetrazol-2-yl]acetamide
CID 8768217
2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 18777968

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate (CID 55312007) is ethyl 2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)Cn2nnc(-c3ccc(OC)c(OC)c3)n2)sc(C)c1CC.
What is the InChIKey of ethyl 2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate?
The InChIKey is RKZIFGFRBAXMOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O5S/c1-6-14-12(3)32-20(18(14)21(28)31-7-2)22-17(27)11-26-24-19(23-25-26)13-8-9-15(29-4)16(10-13)30-5/h8-10H,6-7,11H2,1-5H3,(H,22,27).
What are the key properties of ethyl 2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate?
ethyl 2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate has a molecular weight of 459.53 g/mol, XLogP of 3.11, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate is sourced from PubChem (CID 55312007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).