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

C25H21FN2O5S2 — CID 46350847

IUPAC[3-amino-5-(3-methoxyanilino)-4-(4-methoxyphenyl)sulfonylthiophen-2-yl]-(4-fluorophenyl)methanone
SMILESCOc1ccc(S(=O)(=O)c2c(Nc3cccc(OC)c3)sc(C(=O)c3ccc(F)cc3)c2N)cc1
InChIInChI=1S/C25H21FN2O5S2/c1-32-18-10-12-20(13-11-18)35(30,31)24-21(27)23(22(29)15-6-8-16(26)9-7-15)34-25(24)28-17-4-3-5-19(14-17)33-2/h3-14,28H,27H2,1-2H3
InChIKeyUQSHPVFIURWFQQ-UHFFFAOYSA-N
MW512.58 g/mol
LogP5.29
Rot. Bonds8

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

[3-amino-5-(3-methoxyanilino)-4-(4-methoxyphenyl)sulfonylthiophen-2-yl]-(4-fluorophenyl)methanone (PubChem CID 46350847) has the molecular formula C25H21FN2O5S2 and a molecular weight of 512.58 g/mol. Its IUPAC name is [3-amino-5-(3-methoxyanilino)-4-(4-methoxyphenyl)sulfonylthiophen-2-yl]-(4-fluorophenyl)methanone.

Molecular Properties

Compound Name[3-amino-5-(3-methoxyanilino)-4-(4-methoxyphenyl)sulfonylthiophen-2-yl]-(4-fluorophenyl)methanone
PubChem CID46350847
Molecular FormulaC25H21FN2O5S2
Molecular Weight512.58 g/mol
Exact Mass512.09
IUPAC Name[3-amino-5-(3-methoxyanilino)-4-(4-methoxyphenyl)sulfonylthiophen-2-yl]-(4-fluorophenyl)methanone
SMILESCOc1ccc(S(=O)(=O)c2c(Nc3cccc(OC)c3)sc(C(=O)c3ccc(F)cc3)c2N)cc1
InChIInChI=1S/C25H21FN2O5S2/c1-32-18-10-12-20(13-11-18)35(30,31)24-21(27)23(22(29)15-6-8-16(26)9-7-15)34-25(24)28-17-4-3-5-19(14-17)33-2/h3-14,28H,27H2,1-2H3
InChIKeyUQSHPVFIURWFQQ-UHFFFAOYSA-N
XLogP5.29
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.58
LogP ≤ 55.29
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]-phenylmethanone
CID 46350845
[3-amino-5-(4-methoxyanilino)-4-(4-methylphenyl)sulfonylthiophen-2-yl]-(4-fluorophenyl)methanone
CID 22424305
[3-amino-5-(3-methylanilino)-4-(4-methylphenyl)sulfonylthiophen-2-yl]-(4-methoxyphenyl)methanone
CID 16956216
[3-amino-5-(2-fluoroanilino)-4-(4-methoxyphenyl)sulfonylthiophen-2-yl]-(4-fluorophenyl)methanone
CID 46350885
[3-amino-5-(2-ethylanilino)-4-(4-methoxyphenyl)sulfonylthiophen-2-yl]-(4-fluorophenyl)methanone
CID 46350902
[3-amino-5-(4-methylanilino)-4-(4-methylphenyl)sulfonylthiophen-2-yl]-(3-methoxyphenyl)methanone
CID 46350821
[3-amino-4-(4-chlorophenyl)sulfonyl-5-(3,4-dimethylanilino)thiophen-2-yl]-(4-methoxyphenyl)methanone
CID 46350977
[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-(4-ethoxyanilino)-4-(4-methoxyphenyl)sulfonylthiophen-2-yl]-(4-chlorophenyl)methanone
CID 46350855
[3-amino-4-(4-methoxyphenyl)sulfonyl-5-(2-methylanilino)thiophen-2-yl]-phenylmethanone
CID 2141314
[3-amino-5-(3,4-difluoroanilino)-4-(4-methylphenyl)sulfonylthiophen-2-yl]-phenylmethanone
CID 16956242

Frequently Asked Questions

What is the IUPAC name of [3-amino-5-(3-methoxyanilino)-4-(4-methoxyphenyl)sulfonylthiophen-2-yl]-(4-fluorophenyl)methanone?
The IUPAC name of [3-amino-5-(3-methoxyanilino)-4-(4-methoxyphenyl)sulfonylthiophen-2-yl]-(4-fluorophenyl)methanone (CID 46350847) is [3-amino-5-(3-methoxyanilino)-4-(4-methoxyphenyl)sulfonylthiophen-2-yl]-(4-fluorophenyl)methanone.
What is the SMILES notation for [3-amino-5-(3-methoxyanilino)-4-(4-methoxyphenyl)sulfonylthiophen-2-yl]-(4-fluorophenyl)methanone?
The canonical SMILES for [3-amino-5-(3-methoxyanilino)-4-(4-methoxyphenyl)sulfonylthiophen-2-yl]-(4-fluorophenyl)methanone is COc1ccc(S(=O)(=O)c2c(Nc3cccc(OC)c3)sc(C(=O)c3ccc(F)cc3)c2N)cc1.
What is the InChIKey of [3-amino-5-(3-methoxyanilino)-4-(4-methoxyphenyl)sulfonylthiophen-2-yl]-(4-fluorophenyl)methanone?
The InChIKey is UQSHPVFIURWFQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN2O5S2/c1-32-18-10-12-20(13-11-18)35(30,31)24-21(27)23(22(29)15-6-8-16(26)9-7-15)34-25(24)28-17-4-3-5-19(14-17)33-2/h3-14,28H,27H2,1-2H3.
What are the key properties of [3-amino-5-(3-methoxyanilino)-4-(4-methoxyphenyl)sulfonylthiophen-2-yl]-(4-fluorophenyl)methanone?
[3-amino-5-(3-methoxyanilino)-4-(4-methoxyphenyl)sulfonylthiophen-2-yl]-(4-fluorophenyl)methanone has a molecular weight of 512.58 g/mol, XLogP of 5.29, 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]-(4-fluorophenyl)methanone is sourced from PubChem (CID 46350847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).