[3-amino-5-(3-methoxyanilino)-4-(4-methoxyphenyl)sulfonylthiophen-2-yl]-phenylmethanone

C25H22N2O5S2 — CID 46350845

IUPAC[3-amino-5-(3-methoxyanilino)-4-(4-methoxyphenyl)sulfonylthiophen-2-yl]-phenylmethanone
SMILESCOc1ccc(S(=O)(=O)c2c(Nc3cccc(OC)c3)sc(C(=O)c3ccccc3)c2N)cc1
InChIInChI=1S/C25H22N2O5S2/c1-31-18-11-13-20(14-12-18)34(29,30)24-21(26)23(22(28)16-7-4-3-5-8-16)33-25(24)27-17-9-6-10-19(15-17)32-2/h3-15,27H,26H2,1-2H3
InChIKeyOWSKUDLIFBQKJT-UHFFFAOYSA-N
MW494.59 g/mol
LogP5.15
Rot. Bonds8

About [3-amino-5-(3-methoxyanilino)-4-(4-methoxyphenyl)sulfonylthiophen-2-yl]-phenylmethanone

[3-amino-5-(3-methoxyanilino)-4-(4-methoxyphenyl)sulfonylthiophen-2-yl]-phenylmethanone (PubChem CID 46350845) has the molecular formula C25H22N2O5S2 and a molecular weight of 494.59 g/mol. Its IUPAC name is [3-amino-5-(3-methoxyanilino)-4-(4-methoxyphenyl)sulfonylthiophen-2-yl]-phenylmethanone.

Molecular Properties

Compound Name[3-amino-5-(3-methoxyanilino)-4-(4-methoxyphenyl)sulfonylthiophen-2-yl]-phenylmethanone
PubChem CID46350845
Molecular FormulaC25H22N2O5S2
Molecular Weight494.59 g/mol
Exact Mass494.10
IUPAC Name[3-amino-5-(3-methoxyanilino)-4-(4-methoxyphenyl)sulfonylthiophen-2-yl]-phenylmethanone
SMILESCOc1ccc(S(=O)(=O)c2c(Nc3cccc(OC)c3)sc(C(=O)c3ccccc3)c2N)cc1
InChIInChI=1S/C25H22N2O5S2/c1-31-18-11-13-20(14-12-18)34(29,30)24-21(26)23(22(28)16-7-4-3-5-8-16)33-25(24)27-17-9-6-10-19(15-17)32-2/h3-15,27H,26H2,1-2H3
InChIKeyOWSKUDLIFBQKJT-UHFFFAOYSA-N
XLogP5.15
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.59
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[3-amino-5-(3-methoxyanilino)-4-(4-methoxyphenyl)sulfonylthiophen-2-yl]-(4-fluorophenyl)methanone
CID 46350847
[3-amino-5-(3-methylanilino)-4-(4-methylphenyl)sulfonylthiophen-2-yl]-(4-methoxyphenyl)methanone
CID 16956216
[3-amino-5-(4-methylanilino)-4-(4-methylphenyl)sulfonylthiophen-2-yl]-(3-methoxyphenyl)methanone
CID 46350821
[3-amino-4-(4-methoxyphenyl)sulfonyl-5-(2-methylanilino)thiophen-2-yl]-phenylmethanone
CID 2141314
[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
[3-amino-5-(2-methoxyanilino)-4-(4-methoxyphenyl)sulfonylthiophen-2-yl]-(4-chlorophenyl)methanone
CID 46350864
[3-amino-4-(4-chlorophenyl)sulfonyl-5-(2-methoxyanilino)thiophen-2-yl]-(4-methoxyphenyl)methanone
CID 46350935
[3-amino-5-(2-fluoroanilino)-4-(4-methylphenyl)sulfonylthiophen-2-yl]-(3-methoxyphenyl)methanone
CID 46350807
[3-amino-5-(3,4-difluoroanilino)-4-(4-methylphenyl)sulfonylthiophen-2-yl]-phenylmethanone
CID 16956242
[3-amino-4-(4-bromophenyl)sulfonyl-5-(2,6-dimethylanilino)thiophen-2-yl]-phenylmethanone
CID 22589511

Frequently Asked Questions

What is the IUPAC name of [3-amino-5-(3-methoxyanilino)-4-(4-methoxyphenyl)sulfonylthiophen-2-yl]-phenylmethanone?
The IUPAC name of [3-amino-5-(3-methoxyanilino)-4-(4-methoxyphenyl)sulfonylthiophen-2-yl]-phenylmethanone (CID 46350845) is [3-amino-5-(3-methoxyanilino)-4-(4-methoxyphenyl)sulfonylthiophen-2-yl]-phenylmethanone.
What is the SMILES notation for [3-amino-5-(3-methoxyanilino)-4-(4-methoxyphenyl)sulfonylthiophen-2-yl]-phenylmethanone?
The canonical SMILES for [3-amino-5-(3-methoxyanilino)-4-(4-methoxyphenyl)sulfonylthiophen-2-yl]-phenylmethanone is COc1ccc(S(=O)(=O)c2c(Nc3cccc(OC)c3)sc(C(=O)c3ccccc3)c2N)cc1.
What is the InChIKey of [3-amino-5-(3-methoxyanilino)-4-(4-methoxyphenyl)sulfonylthiophen-2-yl]-phenylmethanone?
The InChIKey is OWSKUDLIFBQKJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O5S2/c1-31-18-11-13-20(14-12-18)34(29,30)24-21(26)23(22(28)16-7-4-3-5-8-16)33-25(24)27-17-9-6-10-19(15-17)32-2/h3-15,27H,26H2,1-2H3.
What are the key properties of [3-amino-5-(3-methoxyanilino)-4-(4-methoxyphenyl)sulfonylthiophen-2-yl]-phenylmethanone?
[3-amino-5-(3-methoxyanilino)-4-(4-methoxyphenyl)sulfonylthiophen-2-yl]-phenylmethanone has a molecular weight of 494.59 g/mol, XLogP of 5.15, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-5-(3-methoxyanilino)-4-(4-methoxyphenyl)sulfonylthiophen-2-yl]-phenylmethanone is sourced from PubChem (CID 46350845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).