[2-amino-4-[(4-ethoxyphenyl)methyl]-5-phenylthiophen-3-yl]-(4-chlorophenyl)methanone

C26H22ClNO2S — CID 122188054

IUPAC[2-amino-4-[(4-ethoxyphenyl)methyl]-5-phenylthiophen-3-yl]-(4-chlorophenyl)methanone
SMILESCCOc1ccc(Cc2c(-c3ccccc3)sc(N)c2C(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C26H22ClNO2S/c1-2-30-21-14-8-17(9-15-21)16-22-23(24(29)18-10-12-20(27)13-11-18)26(28)31-25(22)19-6-4-3-5-7-19/h3-15H,2,16,28H2,1H3
InChIKeyIKCVLTVVPSNRMT-UHFFFAOYSA-N
MW447.99 g/mol
LogP6.87
Rot. Bonds7

About [2-amino-4-[(4-ethoxyphenyl)methyl]-5-phenylthiophen-3-yl]-(4-chlorophenyl)methanone

[2-amino-4-[(4-ethoxyphenyl)methyl]-5-phenylthiophen-3-yl]-(4-chlorophenyl)methanone (PubChem CID 122188054) has the molecular formula C26H22ClNO2S and a molecular weight of 447.99 g/mol. Its IUPAC name is [2-amino-4-[(4-ethoxyphenyl)methyl]-5-phenylthiophen-3-yl]-(4-chlorophenyl)methanone.

Molecular Properties

Compound Name[2-amino-4-[(4-ethoxyphenyl)methyl]-5-phenylthiophen-3-yl]-(4-chlorophenyl)methanone
PubChem CID122188054
Molecular FormulaC26H22ClNO2S
Molecular Weight447.99 g/mol
Exact Mass447.11
IUPAC Name[2-amino-4-[(4-ethoxyphenyl)methyl]-5-phenylthiophen-3-yl]-(4-chlorophenyl)methanone
SMILESCCOc1ccc(Cc2c(-c3ccccc3)sc(N)c2C(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C26H22ClNO2S/c1-2-30-21-14-8-17(9-15-21)16-22-23(24(29)18-10-12-20(27)13-11-18)26(28)31-25(22)19-6-4-3-5-7-19/h3-15H,2,16,28H2,1H3
InChIKeyIKCVLTVVPSNRMT-UHFFFAOYSA-N
XLogP6.87
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.99
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-amino-4-[(4-ethoxyphenyl)methyl]-5-phenylthiophen-3-yl]-(4-chlorophenyl)methanone?
The IUPAC name of [2-amino-4-[(4-ethoxyphenyl)methyl]-5-phenylthiophen-3-yl]-(4-chlorophenyl)methanone (CID 122188054) is [2-amino-4-[(4-ethoxyphenyl)methyl]-5-phenylthiophen-3-yl]-(4-chlorophenyl)methanone.
What is the SMILES notation for [2-amino-4-[(4-ethoxyphenyl)methyl]-5-phenylthiophen-3-yl]-(4-chlorophenyl)methanone?
The canonical SMILES for [2-amino-4-[(4-ethoxyphenyl)methyl]-5-phenylthiophen-3-yl]-(4-chlorophenyl)methanone is CCOc1ccc(Cc2c(-c3ccccc3)sc(N)c2C(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of [2-amino-4-[(4-ethoxyphenyl)methyl]-5-phenylthiophen-3-yl]-(4-chlorophenyl)methanone?
The InChIKey is IKCVLTVVPSNRMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClNO2S/c1-2-30-21-14-8-17(9-15-21)16-22-23(24(29)18-10-12-20(27)13-11-18)26(28)31-25(22)19-6-4-3-5-7-19/h3-15H,2,16,28H2,1H3.
What are the key properties of [2-amino-4-[(4-ethoxyphenyl)methyl]-5-phenylthiophen-3-yl]-(4-chlorophenyl)methanone?
[2-amino-4-[(4-ethoxyphenyl)methyl]-5-phenylthiophen-3-yl]-(4-chlorophenyl)methanone has a molecular weight of 447.99 g/mol, XLogP of 6.87, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-4-[(4-ethoxyphenyl)methyl]-5-phenylthiophen-3-yl]-(4-chlorophenyl)methanone is sourced from PubChem (CID 122188054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).