4-[[5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide

C21H20N4O2S2 — CID 21011137

IUPAC4-[[5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide
SMILESCC(C)c1ccc(-c2csc3ncnc(Nc4ccc(S(N)(=O)=O)cc4)c23)cc1
InChIInChI=1S/C21H20N4O2S2/c1-13(2)14-3-5-15(6-4-14)18-11-28-21-19(18)20(23-12-24-21)25-16-7-9-17(10-8-16)29(22,26)27/h3-13H,1-2H3,(H2,22,26,27)(H,23,24,25)
InChIKeyAGSXFAXSYRIGBY-UHFFFAOYSA-N
MW424.55 g/mol
LogP4.87
Rot. Bonds5

About 4-[[5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide

4-[[5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide (PubChem CID 21011137) has the molecular formula C21H20N4O2S2 and a molecular weight of 424.55 g/mol. Its IUPAC name is 4-[[5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[[5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide
PubChem CID21011137
Molecular FormulaC21H20N4O2S2
Molecular Weight424.55 g/mol
Exact Mass424.10
IUPAC Name4-[[5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide
SMILESCC(C)c1ccc(-c2csc3ncnc(Nc4ccc(S(N)(=O)=O)cc4)c23)cc1
InChIInChI=1S/C21H20N4O2S2/c1-13(2)14-3-5-15(6-4-14)18-11-28-21-19(18)20(23-12-24-21)25-16-7-9-17(10-8-16)29(22,26)27/h3-13H,1-2H3,(H2,22,26,27)(H,23,24,25)
InChIKeyAGSXFAXSYRIGBY-UHFFFAOYSA-N
XLogP4.87
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-fluoro-4-nitrophenyl)-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 110499142
N-(1,3-benzodioxol-5-yl)-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 21010031
N-(2-methylphenyl)-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 21011105
N-(2-propan-2-ylphenyl)-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 28695510
N-(5-methyl-2-pyridinyl)-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 110499100
5-(4-propan-2-ylphenyl)-N-(2,4,6-trichlorophenyl)thieno[2,3-d]pyrimidin-4-amine
CID 110447011
1-[[5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]anthracene-9,10-dione
CID 28695432
N-(4-chloro-2-pyridinyl)-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 110499132
5-[[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-2-methoxybenzenesulfonamide
CID 4885462
N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 110502520
5-(4-propan-2-ylphenyl)-N-[5-(trifluoromethyl)-2-pyridinyl]thieno[2,3-d]pyrimidin-4-amine
CID 110499123
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 110502433

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide?
The IUPAC name of 4-[[5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide (CID 21011137) is 4-[[5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide.
What is the SMILES notation for 4-[[5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide?
The canonical SMILES for 4-[[5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide is CC(C)c1ccc(-c2csc3ncnc(Nc4ccc(S(N)(=O)=O)cc4)c23)cc1.
What is the InChIKey of 4-[[5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide?
The InChIKey is AGSXFAXSYRIGBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2S2/c1-13(2)14-3-5-15(6-4-14)18-11-28-21-19(18)20(23-12-24-21)25-16-7-9-17(10-8-16)29(22,26)27/h3-13H,1-2H3,(H2,22,26,27)(H,23,24,25).
What are the key properties of 4-[[5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide?
4-[[5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide has a molecular weight of 424.55 g/mol, XLogP of 4.87, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide is sourced from PubChem (CID 21011137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).