[3-amino-4-(benzenesulfonyl)-5-(4-methylanilino)thiophen-2-yl]-(4-methylphenyl)methanone

C25H22N2O3S2 — CID 46350750

IUPAC[3-amino-4-(benzenesulfonyl)-5-(4-methylanilino)thiophen-2-yl]-(4-methylphenyl)methanone
SMILESCc1ccc(Nc2sc(C(=O)c3ccc(C)cc3)c(N)c2S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C25H22N2O3S2/c1-16-8-12-18(13-9-16)22(28)23-21(26)24(32(29,30)20-6-4-3-5-7-20)25(31-23)27-19-14-10-17(2)11-15-19/h3-15,27H,26H2,1-2H3
InChIKeyFRYGWXPZYXEQCH-UHFFFAOYSA-N
MW462.60 g/mol
LogP5.75
Rot. Bonds6

About [3-amino-4-(benzenesulfonyl)-5-(4-methylanilino)thiophen-2-yl]-(4-methylphenyl)methanone

[3-amino-4-(benzenesulfonyl)-5-(4-methylanilino)thiophen-2-yl]-(4-methylphenyl)methanone (PubChem CID 46350750) has the molecular formula C25H22N2O3S2 and a molecular weight of 462.60 g/mol. Its IUPAC name is [3-amino-4-(benzenesulfonyl)-5-(4-methylanilino)thiophen-2-yl]-(4-methylphenyl)methanone.

Molecular Properties

Compound Name[3-amino-4-(benzenesulfonyl)-5-(4-methylanilino)thiophen-2-yl]-(4-methylphenyl)methanone
PubChem CID46350750
Molecular FormulaC25H22N2O3S2
Molecular Weight462.60 g/mol
Exact Mass462.11
IUPAC Name[3-amino-4-(benzenesulfonyl)-5-(4-methylanilino)thiophen-2-yl]-(4-methylphenyl)methanone
SMILESCc1ccc(Nc2sc(C(=O)c3ccc(C)cc3)c(N)c2S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C25H22N2O3S2/c1-16-8-12-18(13-9-16)22(28)23-21(26)24(32(29,30)20-6-4-3-5-7-20)25(31-23)27-19-14-10-17(2)11-15-19/h3-15,27H,26H2,1-2H3
InChIKeyFRYGWXPZYXEQCH-UHFFFAOYSA-N
XLogP5.75
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.60
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-amino-4-(benzenesulfonyl)-5-(4-methylanilino)thiophen-2-yl]-(4-methylphenyl)methanone?
The IUPAC name of [3-amino-4-(benzenesulfonyl)-5-(4-methylanilino)thiophen-2-yl]-(4-methylphenyl)methanone (CID 46350750) is [3-amino-4-(benzenesulfonyl)-5-(4-methylanilino)thiophen-2-yl]-(4-methylphenyl)methanone.
What is the SMILES notation for [3-amino-4-(benzenesulfonyl)-5-(4-methylanilino)thiophen-2-yl]-(4-methylphenyl)methanone?
The canonical SMILES for [3-amino-4-(benzenesulfonyl)-5-(4-methylanilino)thiophen-2-yl]-(4-methylphenyl)methanone is Cc1ccc(Nc2sc(C(=O)c3ccc(C)cc3)c(N)c2S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of [3-amino-4-(benzenesulfonyl)-5-(4-methylanilino)thiophen-2-yl]-(4-methylphenyl)methanone?
The InChIKey is FRYGWXPZYXEQCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O3S2/c1-16-8-12-18(13-9-16)22(28)23-21(26)24(32(29,30)20-6-4-3-5-7-20)25(31-23)27-19-14-10-17(2)11-15-19/h3-15,27H,26H2,1-2H3.
What are the key properties of [3-amino-4-(benzenesulfonyl)-5-(4-methylanilino)thiophen-2-yl]-(4-methylphenyl)methanone?
[3-amino-4-(benzenesulfonyl)-5-(4-methylanilino)thiophen-2-yl]-(4-methylphenyl)methanone has a molecular weight of 462.60 g/mol, XLogP of 5.75, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-4-(benzenesulfonyl)-5-(4-methylanilino)thiophen-2-yl]-(4-methylphenyl)methanone is sourced from PubChem (CID 46350750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).