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

C18H19N5O3S — CID 110503165

IUPACethyl 5-methyl-2-[[2-(1-methyltetrazol-5-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)Cc2nnnn2C)sc(C)c1-c1ccccc1
InChIInChI=1S/C18H19N5O3S/c1-4-26-18(25)16-15(12-8-6-5-7-9-12)11(2)27-17(16)19-14(24)10-13-20-21-22-23(13)3/h5-9H,4,10H2,1-3H3,(H,19,24)
InChIKeyKGYAITVFFFQMMU-UHFFFAOYSA-N
MW385.45 g/mol
LogP2.60
Rot. Bonds6

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

ethyl 5-methyl-2-[[2-(1-methyltetrazol-5-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate (PubChem CID 110503165) has the molecular formula C18H19N5O3S and a molecular weight of 385.45 g/mol. Its IUPAC name is ethyl 5-methyl-2-[[2-(1-methyltetrazol-5-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-2-[[2-(1-methyltetrazol-5-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate
PubChem CID110503165
Molecular FormulaC18H19N5O3S
Molecular Weight385.45 g/mol
Exact Mass385.12
IUPAC Nameethyl 5-methyl-2-[[2-(1-methyltetrazol-5-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)Cc2nnnn2C)sc(C)c1-c1ccccc1
InChIInChI=1S/C18H19N5O3S/c1-4-26-18(25)16-15(12-8-6-5-7-9-12)11(2)27-17(16)19-14(24)10-13-20-21-22-23(13)3/h5-9H,4,10H2,1-3H3,(H,19,24)
InChIKeyKGYAITVFFFQMMU-UHFFFAOYSA-N
XLogP2.60
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(3,4-dimethylphenyl)-5-methyl-2-[[2-(1-methyltetrazol-5-yl)acetyl]amino]thiophene-3-carboxylate
CID 110503186
ethyl 2-(4-aminobutanoylamino)-5-methyl-4-phenylthiophene-3-carboxylate
CID 82034028
ethyl 5-methyl-2-[[2-(1-methyltetrazol-5-yl)acetyl]amino]thiophene-3-carboxylate
CID 110503199
ethyl 2-(2,2-dimethylpropanoylamino)-5-methyl-4-phenylthiophene-3-carboxylate
CID 733884
ethyl 5-methyl-4-phenyl-2-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 16529698
ethyl 2-[(2-cyclopentylsulfanylacetyl)amino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 7825650
ethyl 5-methyl-2-[(4-methylbenzoyl)amino]-4-phenylthiophene-3-carboxylate
CID 2281503
ethyl 5-methyl-2-[[2-(4-methylpiperazine-1,4-diium-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 8896186
ethyl 4,5-dimethyl-2-[[2-(5-phenyltetrazol-1-yl)acetyl]amino]thiophene-3-carboxylate
CID 9419839
ethyl 2-[3-[[(2R,3R)-1-amino-3-methyl-1-oxopentan-2-yl]amino]propanoylamino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 97095603
ethyl 2-[3-[(1-amino-3-methyl-1-oxopentan-2-yl)amino]propanoylamino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 71905513
methyl 5-methyl-4-phenyl-2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate
CID 2132647

Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-2-[[2-(1-methyltetrazol-5-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate?
The IUPAC name of ethyl 5-methyl-2-[[2-(1-methyltetrazol-5-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate (CID 110503165) is ethyl 5-methyl-2-[[2-(1-methyltetrazol-5-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-methyl-2-[[2-(1-methyltetrazol-5-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate?
The canonical SMILES for ethyl 5-methyl-2-[[2-(1-methyltetrazol-5-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)Cc2nnnn2C)sc(C)c1-c1ccccc1.
What is the InChIKey of ethyl 5-methyl-2-[[2-(1-methyltetrazol-5-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate?
The InChIKey is KGYAITVFFFQMMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O3S/c1-4-26-18(25)16-15(12-8-6-5-7-9-12)11(2)27-17(16)19-14(24)10-13-20-21-22-23(13)3/h5-9H,4,10H2,1-3H3,(H,19,24).
What are the key properties of ethyl 5-methyl-2-[[2-(1-methyltetrazol-5-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate?
ethyl 5-methyl-2-[[2-(1-methyltetrazol-5-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate has a molecular weight of 385.45 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-2-[[2-(1-methyltetrazol-5-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate is sourced from PubChem (CID 110503165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).