ethane;ethyl 2-amino-4-phenyl-5-(1-propan-2-ylpyrazol-3-yl)thiophene-3-carboxylate

C21H27N3O2S — CID 164601237

IUPACethane;ethyl 2-amino-4-phenyl-5-(1-propan-2-ylpyrazol-3-yl)thiophene-3-carboxylate
SMILESCC.CCOC(=O)c1c(N)sc(-c2ccn(C(C)C)n2)c1-c1ccccc1
InChIInChI=1S/C19H21N3O2S.C2H6/c1-4-24-19(23)16-15(13-8-6-5-7-9-13)17(25-18(16)20)14-10-11-22(21-14)12(2)3;1-2/h5-12H,4,20H2,1-3H3;1-2H3
InChIKeyTZBKJWLKZHYUJL-UHFFFAOYSA-N
MW385.53 g/mol
LogP5.64
Rot. Bonds5

About ethane;ethyl 2-amino-4-phenyl-5-(1-propan-2-ylpyrazol-3-yl)thiophene-3-carboxylate

ethane;ethyl 2-amino-4-phenyl-5-(1-propan-2-ylpyrazol-3-yl)thiophene-3-carboxylate (PubChem CID 164601237) has the molecular formula C21H27N3O2S and a molecular weight of 385.53 g/mol. Its IUPAC name is ethane;ethyl 2-amino-4-phenyl-5-(1-propan-2-ylpyrazol-3-yl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethane;ethyl 2-amino-4-phenyl-5-(1-propan-2-ylpyrazol-3-yl)thiophene-3-carboxylate
PubChem CID164601237
Molecular FormulaC21H27N3O2S
Molecular Weight385.53 g/mol
Exact Mass385.18
IUPAC Nameethane;ethyl 2-amino-4-phenyl-5-(1-propan-2-ylpyrazol-3-yl)thiophene-3-carboxylate
SMILESCC.CCOC(=O)c1c(N)sc(-c2ccn(C(C)C)n2)c1-c1ccccc1
InChIInChI=1S/C19H21N3O2S.C2H6/c1-4-24-19(23)16-15(13-8-6-5-7-9-13)17(25-18(16)20)14-10-11-22(21-14)12(2)3;1-2/h5-12H,4,20H2,1-3H3;1-2H3
InChIKeyTZBKJWLKZHYUJL-UHFFFAOYSA-N
XLogP5.64
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.53
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Aa(45)', 'substructure': 'N/A'}

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Related Compounds

1-[2-amino-5-(1-methylpyrazol-3-yl)-4-phenylthiophen-3-yl]ethanone
CID 170126610
ethyl 2-amino-4,5-bis(4-chlorophenyl)thiophene-3-carboxylate
CID 141288217
ethyl 4-(4-fluorophenyl)-5-phenyl-2-propan-2-ylthiophene-3-carboxylate
CID 10499269
2-O-ethyl 4-O-methyl 5-amino-3-phenylthiophene-2,4-dicarboxylate
CID 64891834
ethyl 2-amino-4-(4-butan-2-ylphenyl)-5-methylthiophene-3-carboxylate
CID 3562935
2-methylpropyl 2-amino-5-ethyl-4-phenylthiophene-3-carboxylate
CID 82056723
ethyl 2-amino-4-(4-fluorophenyl)-5-pyridin-4-ylthiophene-3-carboxylate
CID 139906318
ethyl 2-amino-5-methyl-4-(4-propylphenyl)thiophene-3-carboxylate
CID 5180789
1-[2,4-dimethyl-5-(1-propan-2-ylpyrazol-3-yl)thiophen-3-yl]-2-hydroxyethanone
CID 170126687
ethyl 5-(2-aminopyrimidin-4-yl)-2-anilino-4-phenylthiophene-3-carboxylate
CID 164628074
ethyl 2-[(3,5-dimethoxybenzoyl)amino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 28693599
2-amino-N,N-diethyl-5-methyl-4-phenylthiophene-3-carboxamide
CID 82056975

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 2-amino-4-phenyl-5-(1-propan-2-ylpyrazol-3-yl)thiophene-3-carboxylate?
The IUPAC name of ethane;ethyl 2-amino-4-phenyl-5-(1-propan-2-ylpyrazol-3-yl)thiophene-3-carboxylate (CID 164601237) is ethane;ethyl 2-amino-4-phenyl-5-(1-propan-2-ylpyrazol-3-yl)thiophene-3-carboxylate.
What is the SMILES notation for ethane;ethyl 2-amino-4-phenyl-5-(1-propan-2-ylpyrazol-3-yl)thiophene-3-carboxylate?
The canonical SMILES for ethane;ethyl 2-amino-4-phenyl-5-(1-propan-2-ylpyrazol-3-yl)thiophene-3-carboxylate is CC.CCOC(=O)c1c(N)sc(-c2ccn(C(C)C)n2)c1-c1ccccc1.
What is the InChIKey of ethane;ethyl 2-amino-4-phenyl-5-(1-propan-2-ylpyrazol-3-yl)thiophene-3-carboxylate?
The InChIKey is TZBKJWLKZHYUJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2S.C2H6/c1-4-24-19(23)16-15(13-8-6-5-7-9-13)17(25-18(16)20)14-10-11-22(21-14)12(2)3;1-2/h5-12H,4,20H2,1-3H3;1-2H3.
What are the key properties of ethane;ethyl 2-amino-4-phenyl-5-(1-propan-2-ylpyrazol-3-yl)thiophene-3-carboxylate?
ethane;ethyl 2-amino-4-phenyl-5-(1-propan-2-ylpyrazol-3-yl)thiophene-3-carboxylate has a molecular weight of 385.53 g/mol, XLogP of 5.64, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 2-amino-4-phenyl-5-(1-propan-2-ylpyrazol-3-yl)thiophene-3-carboxylate is sourced from PubChem (CID 164601237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).