ethyl 2-amino-5,7-diphenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C23H23NO2S — CID 154166964

IUPACethyl 2-amino-5,7-diphenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(N)sc2c1CC(c1ccccc1)CC2c1ccccc1
InChIInChI=1S/C23H23NO2S/c1-2-26-23(25)20-19-14-17(15-9-5-3-6-10-15)13-18(21(19)27-22(20)24)16-11-7-4-8-12-16/h3-12,17-18H,2,13-14,24H2,1H3
InChIKeyPHYCZMQZNDBIQR-UHFFFAOYSA-N
MW377.51 g/mol
LogP5.37
Rot. Bonds4

About ethyl 2-amino-5,7-diphenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-amino-5,7-diphenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 154166964) has the molecular formula C23H23NO2S and a molecular weight of 377.51 g/mol. Its IUPAC name is ethyl 2-amino-5,7-diphenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-5,7-diphenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID154166964
Molecular FormulaC23H23NO2S
Molecular Weight377.51 g/mol
Exact Mass377.14
IUPAC Nameethyl 2-amino-5,7-diphenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(N)sc2c1CC(c1ccccc1)CC2c1ccccc1
InChIInChI=1S/C23H23NO2S/c1-2-26-23(25)20-19-14-17(15-9-5-3-6-10-15)13-18(21(19)27-22(20)24)16-11-7-4-8-12-16/h3-12,17-18H,2,13-14,24H2,1H3
InChIKeyPHYCZMQZNDBIQR-UHFFFAOYSA-N
XLogP5.37
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.51
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 2-amino-5,7-diphenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-amino-5-benzoyl-4-methylthiophene-3-carboxylate
CID 53364230
diethyl 4-amino-3-thia-11-azatricyclo[6.2.1.02,6]undeca-2(6),4-diene-5,11-dicarboxylate
CID 68909950
ethyl 3-benzylsulfanyl-4-hydroxy-6-(4-methoxyphenyl)-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylate
CID 146160814
ethyl (4R)-6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyridine-5-carboxylate
CID 757835
ethyl 2-[[(E)-but-2-enoyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 46095014
ethyl 2-(2,5-dioxopyrrol-1-yl)-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 71670366
ethyl (6R)-3-[(S)-methylsulfinyl]-4-oxo-6-phenyl-6,7-dihydro-5H-2-benzothiophene-1-carboxylate
CID 11861269
ethyl 2-(3-phenylcyclobutylidene)acetate
CID 178132588
5-O-benzyl 3-O-ethyl 2-amino-4,6-dihydrothieno[2,3-c]pyrrole-3,5-dicarboxylate
CID 59379596
diethyl 5-amino-3-(benzoyloxymethyl)thiophene-2,4-dicarboxylate
CID 7514914
sodium 4-amino-5-benzoyl-3-ethoxycarbonylthiophene-2-thiolate
CID 42624946
ethyl 2-(benzylamino)-5-methyl-3-phenylcyclopentene-1-carboxylate
CID 85374780

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-5,7-diphenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-amino-5,7-diphenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 154166964) is ethyl 2-amino-5,7-diphenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-amino-5,7-diphenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-amino-5,7-diphenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(N)sc2c1CC(c1ccccc1)CC2c1ccccc1.
What is the InChIKey of ethyl 2-amino-5,7-diphenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is PHYCZMQZNDBIQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO2S/c1-2-26-23(25)20-19-14-17(15-9-5-3-6-10-15)13-18(21(19)27-22(20)24)16-11-7-4-8-12-16/h3-12,17-18H,2,13-14,24H2,1H3.
What are the key properties of ethyl 2-amino-5,7-diphenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-amino-5,7-diphenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 377.51 g/mol, XLogP of 5.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-5,7-diphenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 154166964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).