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

C26H22ClNO3S — CID 122188060

IUPAC[2-amino-4-[(2,4-dimethoxyphenyl)methyl]-5-phenylthiophen-3-yl]-(4-chlorophenyl)methanone
SMILESCOc1ccc(Cc2c(-c3ccccc3)sc(N)c2C(=O)c2ccc(Cl)cc2)c(OC)c1
InChIInChI=1S/C26H22ClNO3S/c1-30-20-13-10-18(22(15-20)31-2)14-21-23(24(29)16-8-11-19(27)12-9-16)26(28)32-25(21)17-6-4-3-5-7-17/h3-13,15H,14,28H2,1-2H3
InChIKeyRKJTUZVYXUFEIA-UHFFFAOYSA-N
MW463.99 g/mol
LogP6.49
Rot. Bonds7

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

[2-amino-4-[(2,4-dimethoxyphenyl)methyl]-5-phenylthiophen-3-yl]-(4-chlorophenyl)methanone (PubChem CID 122188060) has the molecular formula C26H22ClNO3S and a molecular weight of 463.99 g/mol. Its IUPAC name is [2-amino-4-[(2,4-dimethoxyphenyl)methyl]-5-phenylthiophen-3-yl]-(4-chlorophenyl)methanone.

Molecular Properties

Compound Name[2-amino-4-[(2,4-dimethoxyphenyl)methyl]-5-phenylthiophen-3-yl]-(4-chlorophenyl)methanone
PubChem CID122188060
Molecular FormulaC26H22ClNO3S
Molecular Weight463.99 g/mol
Exact Mass463.10
IUPAC Name[2-amino-4-[(2,4-dimethoxyphenyl)methyl]-5-phenylthiophen-3-yl]-(4-chlorophenyl)methanone
SMILESCOc1ccc(Cc2c(-c3ccccc3)sc(N)c2C(=O)c2ccc(Cl)cc2)c(OC)c1
InChIInChI=1S/C26H22ClNO3S/c1-30-20-13-10-18(22(15-20)31-2)14-21-23(24(29)16-8-11-19(27)12-9-16)26(28)32-25(21)17-6-4-3-5-7-17/h3-13,15H,14,28H2,1-2H3
InChIKeyRKJTUZVYXUFEIA-UHFFFAOYSA-N
XLogP6.49
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.99
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-amino-4-[(4-fluorophenyl)methyl]-5-phenylthiophen-3-yl]-(4-chlorophenyl)methanone
CID 122188047
[2-amino-5-phenyl-4-[[4-(trifluoromethyl)phenyl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone
CID 122188050
4-chloro-N-[2-[[2-(2,4-dimethoxyphenyl)acetyl]amino]phenyl]benzamide
CID 31966118
2-(2,4-dimethoxyphenyl)-1-phenylethanone
CID 10467591
[2-amino-4-[(dicyclohexylamino)methyl]-5-[4-(2-methoxyethoxy)phenyl]thiophen-3-yl]-(4-chlorophenyl)methanone
CID 44515589
N-[(2,4-dimethoxyphenyl)methyl]-4-phenylbenzamide
CID 46590205
[2-amino-4-(4-methoxyphenyl)thiophen-3-yl]-(4-chlorophenyl)methanone
CID 25265700
(2R)-2-(4-chlorophenoxy)-3-(2,4-dimethoxyphenyl)propanoic acid
CID 100545345
2-amino-N-[(2,4-dimethoxyphenyl)methyl]-2-phenylpropanamide
CID 120587952
(4-chlorophenyl)-(2-fluoro-4-methoxyphenyl)methanone
CID 22475222
[4-[2-[[2-[4-(4-chlorobenzoyl)phenoxy]phenyl]methyl]phenoxy]phenyl]-(4-chlorophenyl)methanone
CID 58607338
(2S)-2-(3-chlorophenoxy)-3-(2,4-dimethoxyphenyl)propanoic acid
CID 100545329

Frequently Asked Questions

What is the IUPAC name of [2-amino-4-[(2,4-dimethoxyphenyl)methyl]-5-phenylthiophen-3-yl]-(4-chlorophenyl)methanone?
The IUPAC name of [2-amino-4-[(2,4-dimethoxyphenyl)methyl]-5-phenylthiophen-3-yl]-(4-chlorophenyl)methanone (CID 122188060) is [2-amino-4-[(2,4-dimethoxyphenyl)methyl]-5-phenylthiophen-3-yl]-(4-chlorophenyl)methanone.
What is the SMILES notation for [2-amino-4-[(2,4-dimethoxyphenyl)methyl]-5-phenylthiophen-3-yl]-(4-chlorophenyl)methanone?
The canonical SMILES for [2-amino-4-[(2,4-dimethoxyphenyl)methyl]-5-phenylthiophen-3-yl]-(4-chlorophenyl)methanone is COc1ccc(Cc2c(-c3ccccc3)sc(N)c2C(=O)c2ccc(Cl)cc2)c(OC)c1.
What is the InChIKey of [2-amino-4-[(2,4-dimethoxyphenyl)methyl]-5-phenylthiophen-3-yl]-(4-chlorophenyl)methanone?
The InChIKey is RKJTUZVYXUFEIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClNO3S/c1-30-20-13-10-18(22(15-20)31-2)14-21-23(24(29)16-8-11-19(27)12-9-16)26(28)32-25(21)17-6-4-3-5-7-17/h3-13,15H,14,28H2,1-2H3.
What are the key properties of [2-amino-4-[(2,4-dimethoxyphenyl)methyl]-5-phenylthiophen-3-yl]-(4-chlorophenyl)methanone?
[2-amino-4-[(2,4-dimethoxyphenyl)methyl]-5-phenylthiophen-3-yl]-(4-chlorophenyl)methanone has a molecular weight of 463.99 g/mol, XLogP of 6.49, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-4-[(2,4-dimethoxyphenyl)methyl]-5-phenylthiophen-3-yl]-(4-chlorophenyl)methanone is sourced from PubChem (CID 122188060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).