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

C25H20ClNO2S — CID 122188051

IUPAC[2-amino-4-[(4-methoxyphenyl)methyl]-5-phenylthiophen-3-yl]-(4-chlorophenyl)methanone
SMILESCOc1ccc(Cc2c(-c3ccccc3)sc(N)c2C(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C25H20ClNO2S/c1-29-20-13-7-16(8-14-20)15-21-22(23(28)17-9-11-19(26)12-10-17)25(27)30-24(21)18-5-3-2-4-6-18/h2-14H,15,27H2,1H3
InChIKeyLNOQJJOJLJHLNP-UHFFFAOYSA-N
MW433.96 g/mol
LogP6.48
Rot. Bonds6

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

[2-amino-4-[(4-methoxyphenyl)methyl]-5-phenylthiophen-3-yl]-(4-chlorophenyl)methanone (PubChem CID 122188051) has the molecular formula C25H20ClNO2S and a molecular weight of 433.96 g/mol. Its IUPAC name is [2-amino-4-[(4-methoxyphenyl)methyl]-5-phenylthiophen-3-yl]-(4-chlorophenyl)methanone.

Molecular Properties

Compound Name[2-amino-4-[(4-methoxyphenyl)methyl]-5-phenylthiophen-3-yl]-(4-chlorophenyl)methanone
PubChem CID122188051
Molecular FormulaC25H20ClNO2S
Molecular Weight433.96 g/mol
Exact Mass433.09
IUPAC Name[2-amino-4-[(4-methoxyphenyl)methyl]-5-phenylthiophen-3-yl]-(4-chlorophenyl)methanone
SMILESCOc1ccc(Cc2c(-c3ccccc3)sc(N)c2C(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C25H20ClNO2S/c1-29-20-13-7-16(8-14-20)15-21-22(23(28)17-9-11-19(26)12-10-17)25(27)30-24(21)18-5-3-2-4-6-18/h2-14H,15,27H2,1H3
InChIKeyLNOQJJOJLJHLNP-UHFFFAOYSA-N
XLogP6.48
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.96
LogP ≤ 56.48
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-methoxyphenyl)methyl]-5-phenylthiophen-3-yl]-(4-chlorophenyl)methanone?
The IUPAC name of [2-amino-4-[(4-methoxyphenyl)methyl]-5-phenylthiophen-3-yl]-(4-chlorophenyl)methanone (CID 122188051) is [2-amino-4-[(4-methoxyphenyl)methyl]-5-phenylthiophen-3-yl]-(4-chlorophenyl)methanone.
What is the SMILES notation for [2-amino-4-[(4-methoxyphenyl)methyl]-5-phenylthiophen-3-yl]-(4-chlorophenyl)methanone?
The canonical SMILES for [2-amino-4-[(4-methoxyphenyl)methyl]-5-phenylthiophen-3-yl]-(4-chlorophenyl)methanone is COc1ccc(Cc2c(-c3ccccc3)sc(N)c2C(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of [2-amino-4-[(4-methoxyphenyl)methyl]-5-phenylthiophen-3-yl]-(4-chlorophenyl)methanone?
The InChIKey is LNOQJJOJLJHLNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClNO2S/c1-29-20-13-7-16(8-14-20)15-21-22(23(28)17-9-11-19(26)12-10-17)25(27)30-24(21)18-5-3-2-4-6-18/h2-14H,15,27H2,1H3.
What are the key properties of [2-amino-4-[(4-methoxyphenyl)methyl]-5-phenylthiophen-3-yl]-(4-chlorophenyl)methanone?
[2-amino-4-[(4-methoxyphenyl)methyl]-5-phenylthiophen-3-yl]-(4-chlorophenyl)methanone has a molecular weight of 433.96 g/mol, XLogP of 6.48, 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-methoxyphenyl)methyl]-5-phenylthiophen-3-yl]-(4-chlorophenyl)methanone is sourced from PubChem (CID 122188051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).