ethyl 4-methyl-5-(phenylcarbamoyl)-2-[[2-(2H-tetrazol-5-yl)acetyl]amino]thiophene-3-carboxylate

C18H18N6O4S — CID 110502674

IUPACethyl 4-methyl-5-(phenylcarbamoyl)-2-[[2-(2H-tetrazol-5-yl)acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)Cc2nn[nH]n2)sc(C(=O)Nc2ccccc2)c1C
InChIInChI=1S/C18H18N6O4S/c1-3-28-18(27)14-10(2)15(16(26)19-11-7-5-4-6-8-11)29-17(14)20-13(25)9-12-21-23-24-22-12/h4-8H,3,9H2,1-2H3,(H,19,26)(H,20,25)(H,21,22,23,24)
InChIKeyWZOMPWUECKVITL-UHFFFAOYSA-N
MW414.45 g/mol
LogP2.18
Rot. Bonds7

About ethyl 4-methyl-5-(phenylcarbamoyl)-2-[[2-(2H-tetrazol-5-yl)acetyl]amino]thiophene-3-carboxylate

ethyl 4-methyl-5-(phenylcarbamoyl)-2-[[2-(2H-tetrazol-5-yl)acetyl]amino]thiophene-3-carboxylate (PubChem CID 110502674) has the molecular formula C18H18N6O4S and a molecular weight of 414.45 g/mol. Its IUPAC name is ethyl 4-methyl-5-(phenylcarbamoyl)-2-[[2-(2H-tetrazol-5-yl)acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-5-(phenylcarbamoyl)-2-[[2-(2H-tetrazol-5-yl)acetyl]amino]thiophene-3-carboxylate
PubChem CID110502674
Molecular FormulaC18H18N6O4S
Molecular Weight414.45 g/mol
Exact Mass414.11
IUPAC Nameethyl 4-methyl-5-(phenylcarbamoyl)-2-[[2-(2H-tetrazol-5-yl)acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)Cc2nn[nH]n2)sc(C(=O)Nc2ccccc2)c1C
InChIInChI=1S/C18H18N6O4S/c1-3-28-18(27)14-10(2)15(16(26)19-11-7-5-4-6-8-11)29-17(14)20-13(25)9-12-21-23-24-22-12/h4-8H,3,9H2,1-2H3,(H,19,26)(H,20,25)(H,21,22,23,24)
InChIKeyWZOMPWUECKVITL-UHFFFAOYSA-N
XLogP2.18
TPSA138.96 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.45
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-5-(phenylcarbamoyl)-2-[[2-(2H-tetrazol-5-yl)acetyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4-methyl-5-(phenylcarbamoyl)-2-[[2-(2H-tetrazol-5-yl)acetyl]amino]thiophene-3-carboxylate (CID 110502674) is ethyl 4-methyl-5-(phenylcarbamoyl)-2-[[2-(2H-tetrazol-5-yl)acetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-methyl-5-(phenylcarbamoyl)-2-[[2-(2H-tetrazol-5-yl)acetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-methyl-5-(phenylcarbamoyl)-2-[[2-(2H-tetrazol-5-yl)acetyl]amino]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)Cc2nn[nH]n2)sc(C(=O)Nc2ccccc2)c1C.
What is the InChIKey of ethyl 4-methyl-5-(phenylcarbamoyl)-2-[[2-(2H-tetrazol-5-yl)acetyl]amino]thiophene-3-carboxylate?
The InChIKey is WZOMPWUECKVITL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O4S/c1-3-28-18(27)14-10(2)15(16(26)19-11-7-5-4-6-8-11)29-17(14)20-13(25)9-12-21-23-24-22-12/h4-8H,3,9H2,1-2H3,(H,19,26)(H,20,25)(H,21,22,23,24).
What are the key properties of ethyl 4-methyl-5-(phenylcarbamoyl)-2-[[2-(2H-tetrazol-5-yl)acetyl]amino]thiophene-3-carboxylate?
ethyl 4-methyl-5-(phenylcarbamoyl)-2-[[2-(2H-tetrazol-5-yl)acetyl]amino]thiophene-3-carboxylate has a molecular weight of 414.45 g/mol, XLogP of 2.18, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-5-(phenylcarbamoyl)-2-[[2-(2H-tetrazol-5-yl)acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 110502674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).