ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-[3-(1-methyltetrazol-5-yl)anilino]acetyl]amino]thiophene-3-carboxylate

C20H23N7O4S — CID 55600804

IUPACethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-[3-(1-methyltetrazol-5-yl)anilino]acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CNc2cccc(-c3nnnn3C)c2)sc(C(=O)NC)c1C
InChIInChI=1S/C20H23N7O4S/c1-5-31-20(30)15-11(2)16(18(29)21-3)32-19(15)23-14(28)10-22-13-8-6-7-12(9-13)17-24-25-26-27(17)4/h6-9,22H,5,10H2,1-4H3,(H,21,29)(H,23,28)
InChIKeyOOQMCYLDFWFEGT-UHFFFAOYSA-N
MW457.52 g/mol
LogP1.83
Rot. Bonds8

About ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-[3-(1-methyltetrazol-5-yl)anilino]acetyl]amino]thiophene-3-carboxylate

ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-[3-(1-methyltetrazol-5-yl)anilino]acetyl]amino]thiophene-3-carboxylate (PubChem CID 55600804) has the molecular formula C20H23N7O4S and a molecular weight of 457.52 g/mol. Its IUPAC name is ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-[3-(1-methyltetrazol-5-yl)anilino]acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-[3-(1-methyltetrazol-5-yl)anilino]acetyl]amino]thiophene-3-carboxylate
PubChem CID55600804
Molecular FormulaC20H23N7O4S
Molecular Weight457.52 g/mol
Exact Mass457.15
IUPAC Nameethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-[3-(1-methyltetrazol-5-yl)anilino]acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CNc2cccc(-c3nnnn3C)c2)sc(C(=O)NC)c1C
InChIInChI=1S/C20H23N7O4S/c1-5-31-20(30)15-11(2)16(18(29)21-3)32-19(15)23-14(28)10-22-13-8-6-7-12(9-13)17-24-25-26-27(17)4/h6-9,22H,5,10H2,1-4H3,(H,21,29)(H,23,28)
InChIKeyOOQMCYLDFWFEGT-UHFFFAOYSA-N
XLogP1.83
TPSA140.13 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.52
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-[3-(1-methyltetrazol-5-yl)anilino]acetyl]amino]thiophene-3-carboxylate with MolForge

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Related Compounds

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CID 55896865
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2-[3-(1-methyltetrazol-5-yl)anilino]-N-(4-phenoxyphenyl)acetamide
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CID 18102569
ethyl 2-[[2-(2-benzylanilino)acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
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2-[3-(1-methyltetrazol-5-yl)anilino]-N-naphthalen-1-ylacetamide
CID 46600516
ethyl 2-[[2-[2-(dimethylamino)ethylamino]acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-[3-(1-methyltetrazol-5-yl)anilino]acetyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-[3-(1-methyltetrazol-5-yl)anilino]acetyl]amino]thiophene-3-carboxylate (CID 55600804) is ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-[3-(1-methyltetrazol-5-yl)anilino]acetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-[3-(1-methyltetrazol-5-yl)anilino]acetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-[3-(1-methyltetrazol-5-yl)anilino]acetyl]amino]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CNc2cccc(-c3nnnn3C)c2)sc(C(=O)NC)c1C.
What is the InChIKey of ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-[3-(1-methyltetrazol-5-yl)anilino]acetyl]amino]thiophene-3-carboxylate?
The InChIKey is OOQMCYLDFWFEGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N7O4S/c1-5-31-20(30)15-11(2)16(18(29)21-3)32-19(15)23-14(28)10-22-13-8-6-7-12(9-13)17-24-25-26-27(17)4/h6-9,22H,5,10H2,1-4H3,(H,21,29)(H,23,28).
What are the key properties of ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-[3-(1-methyltetrazol-5-yl)anilino]acetyl]amino]thiophene-3-carboxylate?
ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-[3-(1-methyltetrazol-5-yl)anilino]acetyl]amino]thiophene-3-carboxylate has a molecular weight of 457.52 g/mol, XLogP of 1.83, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-[3-(1-methyltetrazol-5-yl)anilino]acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 55600804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).