N-(2-bromo-4-methylphenyl)-2-[6-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide

C22H25BrN4O4S2 — CID 4059269

IUPACN-(2-bromo-4-methylphenyl)-2-[6-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
SMILESCc1ccc(NC(=O)Cn2cnc3sc(C)c(S(=O)(=O)N4CCC(C)CC4)c3c2=O)c(Br)c1
InChIInChI=1S/C22H25BrN4O4S2/c1-13-6-8-27(9-7-13)33(30,31)20-15(3)32-21-19(20)22(29)26(12-24-21)11-18(28)25-17-5-4-14(2)10-16(17)23/h4-5,10,12-13H,6-9,11H2,1-3H3,(H,25,28)
InChIKeyAFARJIFMGYDTEI-UHFFFAOYSA-N
MW553.50 g/mol
LogP3.90
Rot. Bonds5

About N-(2-bromo-4-methylphenyl)-2-[6-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide

N-(2-bromo-4-methylphenyl)-2-[6-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide (PubChem CID 4059269) has the molecular formula C22H25BrN4O4S2 and a molecular weight of 553.50 g/mol. Its IUPAC name is N-(2-bromo-4-methylphenyl)-2-[6-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide.

Molecular Properties

Compound NameN-(2-bromo-4-methylphenyl)-2-[6-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
PubChem CID4059269
Molecular FormulaC22H25BrN4O4S2
Molecular Weight553.50 g/mol
Exact Mass552.05
IUPAC NameN-(2-bromo-4-methylphenyl)-2-[6-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
SMILESCc1ccc(NC(=O)Cn2cnc3sc(C)c(S(=O)(=O)N4CCC(C)CC4)c3c2=O)c(Br)c1
InChIInChI=1S/C22H25BrN4O4S2/c1-13-6-8-27(9-7-13)33(30,31)20-15(3)32-21-19(20)22(29)26(12-24-21)11-18(28)25-17-5-4-14(2)10-16(17)23/h4-5,10,12-13H,6-9,11H2,1-3H3,(H,25,28)
InChIKeyAFARJIFMGYDTEI-UHFFFAOYSA-N
XLogP3.90
TPSA101.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.50
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2-bromo-4,6-difluorophenyl)-2-[6-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 3531571
N-(4-chloro-2-methoxy-5-methylphenyl)-2-[6-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 4070861
N-butyl-2-[6-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 4137612
N-[3-(N-ethyl-3-methylanilino)propyl]-2-[6-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 5322560
2-[5-(3,5-dimethylpiperidin-1-yl)sulfonyl-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-fluorophenyl)acetamide
CID 15995688
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[6-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 4065692
N-cycloheptyl-2-(6-methyl-4-oxo-5-piperidin-1-ylsulfonylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 4050762
N-(5-chloro-2,4-dimethoxyphenyl)-2-[5-(3,5-dimethylpiperidin-1-yl)sulfonyl-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 46506190
2-[5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-methoxy-5-nitrophenyl)acetamide
CID 98186566
N-(3-chloro-4-methoxyphenyl)-2-(6-methyl-4-oxo-5-piperidin-1-ylsulfonylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 5128720
N-(2-bromophenyl)-2-[6-methyl-5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 40913815
ethyl 1-[2-[6-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]piperidine-3-carboxylate
CID 5322557

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-methylphenyl)-2-[6-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide?
The IUPAC name of N-(2-bromo-4-methylphenyl)-2-[6-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide (CID 4059269) is N-(2-bromo-4-methylphenyl)-2-[6-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide.
What is the SMILES notation for N-(2-bromo-4-methylphenyl)-2-[6-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide?
The canonical SMILES for N-(2-bromo-4-methylphenyl)-2-[6-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide is Cc1ccc(NC(=O)Cn2cnc3sc(C)c(S(=O)(=O)N4CCC(C)CC4)c3c2=O)c(Br)c1.
What is the InChIKey of N-(2-bromo-4-methylphenyl)-2-[6-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide?
The InChIKey is AFARJIFMGYDTEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrN4O4S2/c1-13-6-8-27(9-7-13)33(30,31)20-15(3)32-21-19(20)22(29)26(12-24-21)11-18(28)25-17-5-4-14(2)10-16(17)23/h4-5,10,12-13H,6-9,11H2,1-3H3,(H,25,28).
What are the key properties of N-(2-bromo-4-methylphenyl)-2-[6-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide?
N-(2-bromo-4-methylphenyl)-2-[6-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide has a molecular weight of 553.50 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4-methylphenyl)-2-[6-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide is sourced from PubChem (CID 4059269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).