4-[[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide

C23H18ClN5O3S2 — CID 21010204

IUPAC4-[[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide
SMILESCc1noc(NS(=O)(=O)c2ccc(Nc3ncnc4scc(-c5ccc(Cl)cc5)c34)cc2)c1C
InChIInChI=1S/C23H18ClN5O3S2/c1-13-14(2)28-32-22(13)29-34(30,31)18-9-7-17(8-10-18)27-21-20-19(11-33-23(20)26-12-25-21)15-3-5-16(24)6-4-15/h3-12,29H,1-2H3,(H,25,26,27)
InChIKeyYLLXOUSTMHSSOD-UHFFFAOYSA-N
MW512.02 g/mol
LogP6.16
Rot. Bonds6

About 4-[[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide

4-[[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide (PubChem CID 21010204) has the molecular formula C23H18ClN5O3S2 and a molecular weight of 512.02 g/mol. Its IUPAC name is 4-[[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide
PubChem CID21010204
Molecular FormulaC23H18ClN5O3S2
Molecular Weight512.02 g/mol
Exact Mass511.05
IUPAC Name4-[[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide
SMILESCc1noc(NS(=O)(=O)c2ccc(Nc3ncnc4scc(-c5ccc(Cl)cc5)c34)cc2)c1C
InChIInChI=1S/C23H18ClN5O3S2/c1-13-14(2)28-32-22(13)29-34(30,31)18-9-7-17(8-10-18)27-21-20-19(11-33-23(20)26-12-25-21)15-3-5-16(24)6-4-15/h3-12,29H,1-2H3,(H,25,26,27)
InChIKeyYLLXOUSTMHSSOD-UHFFFAOYSA-N
XLogP6.16
TPSA110.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.02
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-butyl-3-[4-[[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl]sulfonylurea
CID 21011566
5-(4-chlorophenyl)-N-(3,5-dimethylphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 3820162
4-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]-N-pyridin-2-ylbenzenesulfonamide
CID 21009377
ethyl 4-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]anilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 21010194
4-[[5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide
CID 21011137
2-methoxyethyl 4-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]anilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 21010214
[4-[[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl] thiocyanate
CID 21012078
5-(4-chlorophenyl)-N-(4-hexoxyphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 21012220
5-[[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-2-methoxybenzenesulfonamide
CID 4885462
5-(4-chlorophenyl)-N-[4-(difluoromethoxy)phenyl]thieno[2,3-d]pyrimidin-4-amine
CID 2401377
N-(5-chloro-2-methylphenyl)-5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-amine
CID 21009781
4-chloro-N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]thiophene-3-sulfonamide
CID 154848314

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide?
The IUPAC name of 4-[[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide (CID 21010204) is 4-[[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 4-[[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide?
The canonical SMILES for 4-[[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide is Cc1noc(NS(=O)(=O)c2ccc(Nc3ncnc4scc(-c5ccc(Cl)cc5)c34)cc2)c1C.
What is the InChIKey of 4-[[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide?
The InChIKey is YLLXOUSTMHSSOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN5O3S2/c1-13-14(2)28-32-22(13)29-34(30,31)18-9-7-17(8-10-18)27-21-20-19(11-33-23(20)26-12-25-21)15-3-5-16(24)6-4-15/h3-12,29H,1-2H3,(H,25,26,27).
What are the key properties of 4-[[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide?
4-[[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide has a molecular weight of 512.02 g/mol, XLogP of 6.16, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 21010204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).