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

C28H28N2O4S2 — CID 46350927

IUPAC[3-amino-5-(3,4-dimethylanilino)-4-(4-methoxyphenyl)sulfonylthiophen-2-yl]-(2,4-dimethylphenyl)methanone
SMILESCOc1ccc(S(=O)(=O)c2c(Nc3ccc(C)c(C)c3)sc(C(=O)c3ccc(C)cc3C)c2N)cc1
InChIInChI=1S/C28H28N2O4S2/c1-16-6-13-23(19(4)14-16)25(31)26-24(29)27(36(32,33)22-11-9-21(34-5)10-12-22)28(35-26)30-20-8-7-17(2)18(3)15-20/h6-15,30H,29H2,1-5H3
InChIKeyVSZSZPZZWRTJJB-UHFFFAOYSA-N
MW520.68 g/mol
LogP6.38
Rot. Bonds7

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

[3-amino-5-(3,4-dimethylanilino)-4-(4-methoxyphenyl)sulfonylthiophen-2-yl]-(2,4-dimethylphenyl)methanone (PubChem CID 46350927) has the molecular formula C28H28N2O4S2 and a molecular weight of 520.68 g/mol. Its IUPAC name is [3-amino-5-(3,4-dimethylanilino)-4-(4-methoxyphenyl)sulfonylthiophen-2-yl]-(2,4-dimethylphenyl)methanone.

Molecular Properties

Compound Name[3-amino-5-(3,4-dimethylanilino)-4-(4-methoxyphenyl)sulfonylthiophen-2-yl]-(2,4-dimethylphenyl)methanone
PubChem CID46350927
Molecular FormulaC28H28N2O4S2
Molecular Weight520.68 g/mol
Exact Mass520.15
IUPAC Name[3-amino-5-(3,4-dimethylanilino)-4-(4-methoxyphenyl)sulfonylthiophen-2-yl]-(2,4-dimethylphenyl)methanone
SMILESCOc1ccc(S(=O)(=O)c2c(Nc3ccc(C)c(C)c3)sc(C(=O)c3ccc(C)cc3C)c2N)cc1
InChIInChI=1S/C28H28N2O4S2/c1-16-6-13-23(19(4)14-16)25(31)26-24(29)27(36(32,33)22-11-9-21(34-5)10-12-22)28(35-26)30-20-8-7-17(2)18(3)15-20/h6-15,30H,29H2,1-5H3
InChIKeyVSZSZPZZWRTJJB-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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Frequently Asked Questions

What is the IUPAC name of [3-amino-5-(3,4-dimethylanilino)-4-(4-methoxyphenyl)sulfonylthiophen-2-yl]-(2,4-dimethylphenyl)methanone?
The IUPAC name of [3-amino-5-(3,4-dimethylanilino)-4-(4-methoxyphenyl)sulfonylthiophen-2-yl]-(2,4-dimethylphenyl)methanone (CID 46350927) is [3-amino-5-(3,4-dimethylanilino)-4-(4-methoxyphenyl)sulfonylthiophen-2-yl]-(2,4-dimethylphenyl)methanone.
What is the SMILES notation for [3-amino-5-(3,4-dimethylanilino)-4-(4-methoxyphenyl)sulfonylthiophen-2-yl]-(2,4-dimethylphenyl)methanone?
The canonical SMILES for [3-amino-5-(3,4-dimethylanilino)-4-(4-methoxyphenyl)sulfonylthiophen-2-yl]-(2,4-dimethylphenyl)methanone is COc1ccc(S(=O)(=O)c2c(Nc3ccc(C)c(C)c3)sc(C(=O)c3ccc(C)cc3C)c2N)cc1.
What is the InChIKey of [3-amino-5-(3,4-dimethylanilino)-4-(4-methoxyphenyl)sulfonylthiophen-2-yl]-(2,4-dimethylphenyl)methanone?
The InChIKey is VSZSZPZZWRTJJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O4S2/c1-16-6-13-23(19(4)14-16)25(31)26-24(29)27(36(32,33)22-11-9-21(34-5)10-12-22)28(35-26)30-20-8-7-17(2)18(3)15-20/h6-15,30H,29H2,1-5H3.
What are the key properties of [3-amino-5-(3,4-dimethylanilino)-4-(4-methoxyphenyl)sulfonylthiophen-2-yl]-(2,4-dimethylphenyl)methanone?
[3-amino-5-(3,4-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-(3,4-dimethylanilino)-4-(4-methoxyphenyl)sulfonylthiophen-2-yl]-(2,4-dimethylphenyl)methanone is sourced from PubChem (CID 46350927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).