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

C26H22ClNO2S — CID 122188058

IUPAC[2-amino-4-[(4-methoxy-3-methylphenyl)methyl]-5-phenylthiophen-3-yl]-(4-chlorophenyl)methanone
SMILESCOc1ccc(Cc2c(-c3ccccc3)sc(N)c2C(=O)c2ccc(Cl)cc2)cc1C
InChIInChI=1S/C26H22ClNO2S/c1-16-14-17(8-13-22(16)30-2)15-21-23(24(29)18-9-11-20(27)12-10-18)26(28)31-25(21)19-6-4-3-5-7-19/h3-14H,15,28H2,1-2H3
InChIKeyIEPJICOQAWLMOK-UHFFFAOYSA-N
MW447.99 g/mol
LogP6.79
Rot. Bonds6

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

[2-amino-4-[(4-methoxy-3-methylphenyl)methyl]-5-phenylthiophen-3-yl]-(4-chlorophenyl)methanone (PubChem CID 122188058) has the molecular formula C26H22ClNO2S and a molecular weight of 447.99 g/mol. Its IUPAC name is [2-amino-4-[(4-methoxy-3-methylphenyl)methyl]-5-phenylthiophen-3-yl]-(4-chlorophenyl)methanone.

Molecular Properties

Compound Name[2-amino-4-[(4-methoxy-3-methylphenyl)methyl]-5-phenylthiophen-3-yl]-(4-chlorophenyl)methanone
PubChem CID122188058
Molecular FormulaC26H22ClNO2S
Molecular Weight447.99 g/mol
Exact Mass447.11
IUPAC Name[2-amino-4-[(4-methoxy-3-methylphenyl)methyl]-5-phenylthiophen-3-yl]-(4-chlorophenyl)methanone
SMILESCOc1ccc(Cc2c(-c3ccccc3)sc(N)c2C(=O)c2ccc(Cl)cc2)cc1C
InChIInChI=1S/C26H22ClNO2S/c1-16-14-17(8-13-22(16)30-2)15-21-23(24(29)18-9-11-20(27)12-10-18)26(28)31-25(21)19-6-4-3-5-7-19/h3-14H,15,28H2,1-2H3
InChIKeyIEPJICOQAWLMOK-UHFFFAOYSA-N
XLogP6.79
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.99
LogP ≤ 56.79
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-methoxy-3-methylphenyl)methyl]-5-phenylthiophen-3-yl]-(4-chlorophenyl)methanone?
The IUPAC name of [2-amino-4-[(4-methoxy-3-methylphenyl)methyl]-5-phenylthiophen-3-yl]-(4-chlorophenyl)methanone (CID 122188058) is [2-amino-4-[(4-methoxy-3-methylphenyl)methyl]-5-phenylthiophen-3-yl]-(4-chlorophenyl)methanone.
What is the SMILES notation for [2-amino-4-[(4-methoxy-3-methylphenyl)methyl]-5-phenylthiophen-3-yl]-(4-chlorophenyl)methanone?
The canonical SMILES for [2-amino-4-[(4-methoxy-3-methylphenyl)methyl]-5-phenylthiophen-3-yl]-(4-chlorophenyl)methanone is COc1ccc(Cc2c(-c3ccccc3)sc(N)c2C(=O)c2ccc(Cl)cc2)cc1C.
What is the InChIKey of [2-amino-4-[(4-methoxy-3-methylphenyl)methyl]-5-phenylthiophen-3-yl]-(4-chlorophenyl)methanone?
The InChIKey is IEPJICOQAWLMOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClNO2S/c1-16-14-17(8-13-22(16)30-2)15-21-23(24(29)18-9-11-20(27)12-10-18)26(28)31-25(21)19-6-4-3-5-7-19/h3-14H,15,28H2,1-2H3.
What are the key properties of [2-amino-4-[(4-methoxy-3-methylphenyl)methyl]-5-phenylthiophen-3-yl]-(4-chlorophenyl)methanone?
[2-amino-4-[(4-methoxy-3-methylphenyl)methyl]-5-phenylthiophen-3-yl]-(4-chlorophenyl)methanone has a molecular weight of 447.99 g/mol, XLogP of 6.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-4-[(4-methoxy-3-methylphenyl)methyl]-5-phenylthiophen-3-yl]-(4-chlorophenyl)methanone is sourced from PubChem (CID 122188058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).