ethyl 2-[[2-(6-aminoindazol-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate

C22H20N4O3S — CID 22693350

IUPACethyl 2-[[2-(6-aminoindazol-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)csc1NC(=O)Cn1ncc2ccc(N)cc21
InChIInChI=1S/C22H20N4O3S/c1-2-29-22(28)20-17(14-6-4-3-5-7-14)13-30-21(20)25-19(27)12-26-18-10-16(23)9-8-15(18)11-24-26/h3-11,13H,2,12,23H2,1H3,(H,25,27)
InChIKeyFWSODLUCLYDGLI-UHFFFAOYSA-N
MW420.49 g/mol
LogP4.16
Rot. Bonds6

About ethyl 2-[[2-(6-aminoindazol-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate

ethyl 2-[[2-(6-aminoindazol-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate (PubChem CID 22693350) has the molecular formula C22H20N4O3S and a molecular weight of 420.49 g/mol. Its IUPAC name is ethyl 2-[[2-(6-aminoindazol-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(6-aminoindazol-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate
PubChem CID22693350
Molecular FormulaC22H20N4O3S
Molecular Weight420.49 g/mol
Exact Mass420.13
IUPAC Nameethyl 2-[[2-(6-aminoindazol-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)csc1NC(=O)Cn1ncc2ccc(N)cc21
InChIInChI=1S/C22H20N4O3S/c1-2-29-22(28)20-17(14-6-4-3-5-7-14)13-30-21(20)25-19(27)12-26-18-10-16(23)9-8-15(18)11-24-26/h3-11,13H,2,12,23H2,1H3,(H,25,27)
InChIKeyFWSODLUCLYDGLI-UHFFFAOYSA-N
XLogP4.16
TPSA99.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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CID 16961526
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ethyl 2-[[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 1276617
ethyl 2-[[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate
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CID 39768380
ethyl 2-[[2-(4-bromophenyl)sulfanylacetyl]amino]-4-phenylthiophene-3-carboxylate
CID 2361965
ethyl 2-(dodecanoylamino)-4-phenylthiophene-3-carboxylate
CID 3474274
ethyl 2-[[2-(ethylamino)acetyl]amino]-4-pyridin-4-ylthiophene-3-carboxylate
CID 142837418
ethyl 2-[[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 40823862
ethyl 4-phenyl-2-[[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate
CID 2532272
ethyl 2-(ethylcarbamoylamino)-4-phenylthiophene-3-carboxylate
CID 19850799
ethyl 2-[[2-(2-ethoxyacetyl)oxyacetyl]amino]-4-phenylthiophene-3-carboxylate
CID 8709597

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(6-aminoindazol-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-(6-aminoindazol-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate (CID 22693350) is ethyl 2-[[2-(6-aminoindazol-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(6-aminoindazol-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-(6-aminoindazol-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate is CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)Cn1ncc2ccc(N)cc21.
What is the InChIKey of ethyl 2-[[2-(6-aminoindazol-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate?
The InChIKey is FWSODLUCLYDGLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3S/c1-2-29-22(28)20-17(14-6-4-3-5-7-14)13-30-21(20)25-19(27)12-26-18-10-16(23)9-8-15(18)11-24-26/h3-11,13H,2,12,23H2,1H3,(H,25,27).
What are the key properties of ethyl 2-[[2-(6-aminoindazol-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate?
ethyl 2-[[2-(6-aminoindazol-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate has a molecular weight of 420.49 g/mol, XLogP of 4.16, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(6-aminoindazol-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate is sourced from PubChem (CID 22693350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).