N-[5,6-dimethyl-2-(pyrrolidin-1-ium-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]-4-methylbenzenesulfonamide

C20H25N4O2S2+ — CID 9318847

IUPACN-[5,6-dimethyl-2-(pyrrolidin-1-ium-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2nc(C[NH+]3CCCC3)nc3sc(C)c(C)c23)cc1
InChIInChI=1S/C20H24N4O2S2/c1-13-6-8-16(9-7-13)28(25,26)23-19-18-14(2)15(3)27-20(18)22-17(21-19)12-24-10-4-5-11-24/h6-9H,4-5,10-12H2,1-3H3,(H,21,22,23)/p+1
InChIKeyUZAZRJFISMGCHB-UHFFFAOYSA-O
MW417.58 g/mol
LogP2.60
Rot. Bonds5

About N-[5,6-dimethyl-2-(pyrrolidin-1-ium-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]-4-methylbenzenesulfonamide

N-[5,6-dimethyl-2-(pyrrolidin-1-ium-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]-4-methylbenzenesulfonamide (PubChem CID 9318847) has the molecular formula C20H25N4O2S2+ and a molecular weight of 417.58 g/mol. Its IUPAC name is N-[5,6-dimethyl-2-(pyrrolidin-1-ium-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[5,6-dimethyl-2-(pyrrolidin-1-ium-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]-4-methylbenzenesulfonamide
PubChem CID9318847
Molecular FormulaC20H25N4O2S2+
Molecular Weight417.58 g/mol
Exact Mass417.14
IUPAC NameN-[5,6-dimethyl-2-(pyrrolidin-1-ium-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2nc(C[NH+]3CCCC3)nc3sc(C)c(C)c23)cc1
InChIInChI=1S/C20H24N4O2S2/c1-13-6-8-16(9-7-13)28(25,26)23-19-18-14(2)15(3)27-20(18)22-17(21-19)12-24-10-4-5-11-24/h6-9H,4-5,10-12H2,1-3H3,(H,21,22,23)/p+1
InChIKeyUZAZRJFISMGCHB-UHFFFAOYSA-O
XLogP2.60
TPSA76.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.58
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[5,6-dimethyl-2-(pyrrolidin-1-ium-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]-4-methylbenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[5,6-dimethyl-2-(pyrrolidin-1-ium-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]oxybenzonitrile
CID 9327147
5-[[5,6-dimethyl-2-(morpholin-4-ium-4-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]-1,3-dihydrobenzimidazol-2-one
CID 9332973
5,6-dimethyl-2-(pyrrolidin-1-ium-1-ylmethyl)-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)thieno[2,3-d]pyrimidine
CID 2464430
4-chloro-5,6-dimethyl-2-[(4-methylpiperidin-1-ium-1-yl)methyl]thieno[2,3-d]pyrimidine
CID 2566107
2-benzyl-N-cyclopentyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
CID 91964687
4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-5,6-dimethyl-2-(pyrrolidin-1-ium-1-ylmethyl)thieno[2,3-d]pyrimidine
CID 2427876
4-[[5,6-dimethyl-4-(3-methylphenoxy)thieno[2,3-d]pyrimidin-2-yl]methyl]morpholin-4-ium
CID 9213192
4-methyl-N-(3-piperidin-1-ium-1-ylpropyl)benzenesulfonamide
CID 8823973
methyl 4-[5,6-dimethyl-2-(morpholin-4-ium-4-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]oxybenzoate
CID 9281009
2-benzyl-5,6-dimethyl-N-propan-2-ylthieno[2,3-d]pyrimidin-4-amine
CID 91964645
4-methyl-N-(2,3,4,5-tetrahydropyridin-6-yl)benzenesulfonamide
CID 132523995
N-[(4-ethoxyphenyl)methyl]-N,5,6-trimethyl-2-(morpholin-4-ium-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine
CID 9113338

Frequently Asked Questions

What is the IUPAC name of N-[5,6-dimethyl-2-(pyrrolidin-1-ium-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[5,6-dimethyl-2-(pyrrolidin-1-ium-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]-4-methylbenzenesulfonamide (CID 9318847) is N-[5,6-dimethyl-2-(pyrrolidin-1-ium-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[5,6-dimethyl-2-(pyrrolidin-1-ium-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[5,6-dimethyl-2-(pyrrolidin-1-ium-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2nc(C[NH+]3CCCC3)nc3sc(C)c(C)c23)cc1.
What is the InChIKey of N-[5,6-dimethyl-2-(pyrrolidin-1-ium-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]-4-methylbenzenesulfonamide?
The InChIKey is UZAZRJFISMGCHB-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H24N4O2S2/c1-13-6-8-16(9-7-13)28(25,26)23-19-18-14(2)15(3)27-20(18)22-17(21-19)12-24-10-4-5-11-24/h6-9H,4-5,10-12H2,1-3H3,(H,21,22,23)/p+1.
What are the key properties of N-[5,6-dimethyl-2-(pyrrolidin-1-ium-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]-4-methylbenzenesulfonamide?
N-[5,6-dimethyl-2-(pyrrolidin-1-ium-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]-4-methylbenzenesulfonamide has a molecular weight of 417.58 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5,6-dimethyl-2-(pyrrolidin-1-ium-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 9318847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).