[3-amino-5-(3-methylanilino)-4-(4-methylphenyl)sulfonylthiophen-2-yl]-(4-methoxyphenyl)methanone

C26H24N2O4S2 — CID 16956216

IUPAC[3-amino-5-(3-methylanilino)-4-(4-methylphenyl)sulfonylthiophen-2-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)c2sc(Nc3cccc(C)c3)c(S(=O)(=O)c3ccc(C)cc3)c2N)cc1
InChIInChI=1S/C26H24N2O4S2/c1-16-7-13-21(14-8-16)34(30,31)25-22(27)24(23(29)18-9-11-20(32-3)12-10-18)33-26(25)28-19-6-4-5-17(2)15-19/h4-15,28H,27H2,1-3H3
InChIKeyPZYGLKNOABFHKW-UHFFFAOYSA-N
MW492.62 g/mol
LogP5.76
Rot. Bonds7

About [3-amino-5-(3-methylanilino)-4-(4-methylphenyl)sulfonylthiophen-2-yl]-(4-methoxyphenyl)methanone

[3-amino-5-(3-methylanilino)-4-(4-methylphenyl)sulfonylthiophen-2-yl]-(4-methoxyphenyl)methanone (PubChem CID 16956216) has the molecular formula C26H24N2O4S2 and a molecular weight of 492.62 g/mol. Its IUPAC name is [3-amino-5-(3-methylanilino)-4-(4-methylphenyl)sulfonylthiophen-2-yl]-(4-methoxyphenyl)methanone.

Molecular Properties

Compound Name[3-amino-5-(3-methylanilino)-4-(4-methylphenyl)sulfonylthiophen-2-yl]-(4-methoxyphenyl)methanone
PubChem CID16956216
Molecular FormulaC26H24N2O4S2
Molecular Weight492.62 g/mol
Exact Mass492.12
IUPAC Name[3-amino-5-(3-methylanilino)-4-(4-methylphenyl)sulfonylthiophen-2-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)c2sc(Nc3cccc(C)c3)c(S(=O)(=O)c3ccc(C)cc3)c2N)cc1
InChIInChI=1S/C26H24N2O4S2/c1-16-7-13-21(14-8-16)34(30,31)25-22(27)24(23(29)18-9-11-20(32-3)12-10-18)33-26(25)28-19-6-4-5-17(2)15-19/h4-15,28H,27H2,1-3H3
InChIKeyPZYGLKNOABFHKW-UHFFFAOYSA-N
XLogP5.76
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.62
LogP ≤ 55.76
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-methylanilino)-4-(4-methylphenyl)sulfonylthiophen-2-yl]-(4-methoxyphenyl)methanone?
The IUPAC name of [3-amino-5-(3-methylanilino)-4-(4-methylphenyl)sulfonylthiophen-2-yl]-(4-methoxyphenyl)methanone (CID 16956216) is [3-amino-5-(3-methylanilino)-4-(4-methylphenyl)sulfonylthiophen-2-yl]-(4-methoxyphenyl)methanone.
What is the SMILES notation for [3-amino-5-(3-methylanilino)-4-(4-methylphenyl)sulfonylthiophen-2-yl]-(4-methoxyphenyl)methanone?
The canonical SMILES for [3-amino-5-(3-methylanilino)-4-(4-methylphenyl)sulfonylthiophen-2-yl]-(4-methoxyphenyl)methanone is COc1ccc(C(=O)c2sc(Nc3cccc(C)c3)c(S(=O)(=O)c3ccc(C)cc3)c2N)cc1.
What is the InChIKey of [3-amino-5-(3-methylanilino)-4-(4-methylphenyl)sulfonylthiophen-2-yl]-(4-methoxyphenyl)methanone?
The InChIKey is PZYGLKNOABFHKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O4S2/c1-16-7-13-21(14-8-16)34(30,31)25-22(27)24(23(29)18-9-11-20(32-3)12-10-18)33-26(25)28-19-6-4-5-17(2)15-19/h4-15,28H,27H2,1-3H3.
What are the key properties of [3-amino-5-(3-methylanilino)-4-(4-methylphenyl)sulfonylthiophen-2-yl]-(4-methoxyphenyl)methanone?
[3-amino-5-(3-methylanilino)-4-(4-methylphenyl)sulfonylthiophen-2-yl]-(4-methoxyphenyl)methanone has a molecular weight of 492.62 g/mol, XLogP of 5.76, 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-methylanilino)-4-(4-methylphenyl)sulfonylthiophen-2-yl]-(4-methoxyphenyl)methanone is sourced from PubChem (CID 16956216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).