1-butyl-3-[4-[[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl]sulfonylurea

C23H22ClN5O3S2 — CID 21011566

IUPAC1-butyl-3-[4-[[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl]sulfonylurea
SMILESCCCCNC(=O)NS(=O)(=O)c1ccc(Nc2ncnc3scc(-c4ccc(Cl)cc4)c23)cc1
InChIInChI=1S/C23H22ClN5O3S2/c1-2-3-12-25-23(30)29-34(31,32)18-10-8-17(9-11-18)28-21-20-19(13-33-22(20)27-14-26-21)15-4-6-16(24)7-5-15/h4-11,13-14H,2-3,12H2,1H3,(H2,25,29,30)(H,26,27,28)
InChIKeyNAPXWCJRUZFAAX-UHFFFAOYSA-N
MW516.05 g/mol
LogP5.54
Rot. Bonds8

About 1-butyl-3-[4-[[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl]sulfonylurea

1-butyl-3-[4-[[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl]sulfonylurea (PubChem CID 21011566) has the molecular formula C23H22ClN5O3S2 and a molecular weight of 516.05 g/mol. Its IUPAC name is 1-butyl-3-[4-[[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl]sulfonylurea.

Molecular Properties

Compound Name1-butyl-3-[4-[[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl]sulfonylurea
PubChem CID21011566
Molecular FormulaC23H22ClN5O3S2
Molecular Weight516.05 g/mol
Exact Mass515.09
IUPAC Name1-butyl-3-[4-[[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl]sulfonylurea
SMILESCCCCNC(=O)NS(=O)(=O)c1ccc(Nc2ncnc3scc(-c4ccc(Cl)cc4)c23)cc1
InChIInChI=1S/C23H22ClN5O3S2/c1-2-3-12-25-23(30)29-34(31,32)18-10-8-17(9-11-18)28-21-20-19(13-33-22(20)27-14-26-21)15-4-6-16(24)7-5-15/h4-11,13-14H,2-3,12H2,1H3,(H2,25,29,30)(H,26,27,28)
InChIKeyNAPXWCJRUZFAAX-UHFFFAOYSA-N
XLogP5.54
TPSA113.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.05
LogP ≤ 55.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[4-[[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl]sulfonylurea?
The IUPAC name of 1-butyl-3-[4-[[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl]sulfonylurea (CID 21011566) is 1-butyl-3-[4-[[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl]sulfonylurea.
What is the SMILES notation for 1-butyl-3-[4-[[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl]sulfonylurea?
The canonical SMILES for 1-butyl-3-[4-[[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl]sulfonylurea is CCCCNC(=O)NS(=O)(=O)c1ccc(Nc2ncnc3scc(-c4ccc(Cl)cc4)c23)cc1.
What is the InChIKey of 1-butyl-3-[4-[[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl]sulfonylurea?
The InChIKey is NAPXWCJRUZFAAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN5O3S2/c1-2-3-12-25-23(30)29-34(31,32)18-10-8-17(9-11-18)28-21-20-19(13-33-22(20)27-14-26-21)15-4-6-16(24)7-5-15/h4-11,13-14H,2-3,12H2,1H3,(H2,25,29,30)(H,26,27,28).
What are the key properties of 1-butyl-3-[4-[[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl]sulfonylurea?
1-butyl-3-[4-[[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl]sulfonylurea has a molecular weight of 516.05 g/mol, XLogP of 5.54, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[4-[[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl]sulfonylurea is sourced from PubChem (CID 21011566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).