[3-amino-5-(2,4-dimethylanilino)-4-(4-methoxyphenyl)sulfonylthiophen-2-yl]-(2,4-dimethylphenyl)methanone

C28H28N2O4S2 — CID 46350910

IUPAC[3-amino-5-(2,4-dimethylanilino)-4-(4-methoxyphenyl)sulfonylthiophen-2-yl]-(2,4-dimethylphenyl)methanone
SMILESCOc1ccc(S(=O)(=O)c2c(Nc3ccc(C)cc3C)sc(C(=O)c3ccc(C)cc3C)c2N)cc1
InChIInChI=1S/C28H28N2O4S2/c1-16-6-12-22(18(3)14-16)25(31)26-24(29)27(36(32,33)21-10-8-20(34-5)9-11-21)28(35-26)30-23-13-7-17(2)15-19(23)4/h6-15,30H,29H2,1-5H3
InChIKeyIEVZEWREZZKUBU-UHFFFAOYSA-N
MW520.68 g/mol
LogP6.38
Rot. Bonds7

About [3-amino-5-(2,4-dimethylanilino)-4-(4-methoxyphenyl)sulfonylthiophen-2-yl]-(2,4-dimethylphenyl)methanone

[3-amino-5-(2,4-dimethylanilino)-4-(4-methoxyphenyl)sulfonylthiophen-2-yl]-(2,4-dimethylphenyl)methanone (PubChem CID 46350910) has the molecular formula C28H28N2O4S2 and a molecular weight of 520.68 g/mol. Its IUPAC name is [3-amino-5-(2,4-dimethylanilino)-4-(4-methoxyphenyl)sulfonylthiophen-2-yl]-(2,4-dimethylphenyl)methanone.

Molecular Properties

Compound Name[3-amino-5-(2,4-dimethylanilino)-4-(4-methoxyphenyl)sulfonylthiophen-2-yl]-(2,4-dimethylphenyl)methanone
PubChem CID46350910
Molecular FormulaC28H28N2O4S2
Molecular Weight520.68 g/mol
Exact Mass520.15
IUPAC Name[3-amino-5-(2,4-dimethylanilino)-4-(4-methoxyphenyl)sulfonylthiophen-2-yl]-(2,4-dimethylphenyl)methanone
SMILESCOc1ccc(S(=O)(=O)c2c(Nc3ccc(C)cc3C)sc(C(=O)c3ccc(C)cc3C)c2N)cc1
InChIInChI=1S/C28H28N2O4S2/c1-16-6-12-22(18(3)14-16)25(31)26-24(29)27(36(32,33)21-10-8-20(34-5)9-11-21)28(35-26)30-23-13-7-17(2)15-19(23)4/h6-15,30H,29H2,1-5H3
InChIKeyIEVZEWREZZKUBU-UHFFFAOYSA-N
XLogP6.38
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.68
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[3-amino-5-(3,4-dimethylanilino)-4-(4-methoxyphenyl)sulfonylthiophen-2-yl]-(2,4-dimethylphenyl)methanone
CID 46350927
[3-amino-4-(4-chlorophenyl)sulfonyl-5-(2-methoxyanilino)thiophen-2-yl]-(2,4-dimethylphenyl)methanone
CID 46350937
[3-amino-5-anilino-4-(4-bromophenyl)sulfonylthiophen-2-yl]-(2,4-dimethylphenyl)methanone
CID 46350988
[3-amino-4-(4-chlorophenyl)sulfonyl-5-(4-methylanilino)thiophen-2-yl]-(2,4-dimethylphenyl)methanone
CID 46350956
[3-amino-4-(4-chlorophenyl)sulfonyl-5-(2,4-dimethylanilino)thiophen-2-yl]-(4-fluorophenyl)methanone
CID 46350963
[3-amino-4-(4-methoxyphenyl)sulfonyl-5-(2-methylanilino)thiophen-2-yl]-phenylmethanone
CID 2141314
[3-amino-4-(4-chlorophenyl)sulfonyl-5-(2,6-dimethylanilino)thiophen-2-yl]-(2,4-dimethylphenyl)methanone
CID 46350974
[3-amino-5-(3-methylanilino)-4-(4-methylphenyl)sulfonylthiophen-2-yl]-(4-methoxyphenyl)methanone
CID 16956216
[3-amino-5-(2,5-dimethylanilino)-4-(4-methylphenyl)sulfonylthiophen-2-yl]-(4-methylphenyl)methanone
CID 16956120
[3-amino-5-(4-methoxyanilino)-4-(4-methylphenyl)sulfonylthiophen-2-yl]-(4-fluorophenyl)methanone
CID 22424305
[3-amino-4-(4-chlorophenyl)sulfonyl-5-(3,4-dimethylanilino)thiophen-2-yl]-(4-methoxyphenyl)methanone
CID 46350977
[3-amino-5-(2-fluoroanilino)-4-(4-methoxyphenyl)sulfonylthiophen-2-yl]-(4-fluorophenyl)methanone
CID 46350885

Frequently Asked Questions

What is the IUPAC name of [3-amino-5-(2,4-dimethylanilino)-4-(4-methoxyphenyl)sulfonylthiophen-2-yl]-(2,4-dimethylphenyl)methanone?
The IUPAC name of [3-amino-5-(2,4-dimethylanilino)-4-(4-methoxyphenyl)sulfonylthiophen-2-yl]-(2,4-dimethylphenyl)methanone (CID 46350910) is [3-amino-5-(2,4-dimethylanilino)-4-(4-methoxyphenyl)sulfonylthiophen-2-yl]-(2,4-dimethylphenyl)methanone.
What is the SMILES notation for [3-amino-5-(2,4-dimethylanilino)-4-(4-methoxyphenyl)sulfonylthiophen-2-yl]-(2,4-dimethylphenyl)methanone?
The canonical SMILES for [3-amino-5-(2,4-dimethylanilino)-4-(4-methoxyphenyl)sulfonylthiophen-2-yl]-(2,4-dimethylphenyl)methanone is COc1ccc(S(=O)(=O)c2c(Nc3ccc(C)cc3C)sc(C(=O)c3ccc(C)cc3C)c2N)cc1.
What is the InChIKey of [3-amino-5-(2,4-dimethylanilino)-4-(4-methoxyphenyl)sulfonylthiophen-2-yl]-(2,4-dimethylphenyl)methanone?
The InChIKey is IEVZEWREZZKUBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O4S2/c1-16-6-12-22(18(3)14-16)25(31)26-24(29)27(36(32,33)21-10-8-20(34-5)9-11-21)28(35-26)30-23-13-7-17(2)15-19(23)4/h6-15,30H,29H2,1-5H3.
What are the key properties of [3-amino-5-(2,4-dimethylanilino)-4-(4-methoxyphenyl)sulfonylthiophen-2-yl]-(2,4-dimethylphenyl)methanone?
[3-amino-5-(2,4-dimethylanilino)-4-(4-methoxyphenyl)sulfonylthiophen-2-yl]-(2,4-dimethylphenyl)methanone has a molecular weight of 520.68 g/mol, XLogP of 6.38, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-5-(2,4-dimethylanilino)-4-(4-methoxyphenyl)sulfonylthiophen-2-yl]-(2,4-dimethylphenyl)methanone is sourced from PubChem (CID 46350910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).