6-(2-chloro-4-pyridinyl)-4-(4-ethenylsulfonylpiperazin-1-yl)thieno[2,3-d]pyrimidine

C17H16ClN5O2S2 — CID 164609388

IUPAC6-(2-chloro-4-pyridinyl)-4-(4-ethenylsulfonylpiperazin-1-yl)thieno[2,3-d]pyrimidine
SMILESC=CS(=O)(=O)N1CCN(c2ncnc3sc(-c4ccnc(Cl)c4)cc23)CC1
InChIInChI=1S/C17H16ClN5O2S2/c1-2-27(24,25)23-7-5-22(6-8-23)16-13-10-14(26-17(13)21-11-20-16)12-3-4-19-15(18)9-12/h2-4,9-11H,1,5-8H2
InChIKeyKHMHAVGIIJVATR-UHFFFAOYSA-N
MW421.94 g/mol
LogP3.00
Rot. Bonds4

About 6-(2-chloro-4-pyridinyl)-4-(4-ethenylsulfonylpiperazin-1-yl)thieno[2,3-d]pyrimidine

6-(2-chloro-4-pyridinyl)-4-(4-ethenylsulfonylpiperazin-1-yl)thieno[2,3-d]pyrimidine (PubChem CID 164609388) has the molecular formula C17H16ClN5O2S2 and a molecular weight of 421.94 g/mol. Its IUPAC name is 6-(2-chloro-4-pyridinyl)-4-(4-ethenylsulfonylpiperazin-1-yl)thieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name6-(2-chloro-4-pyridinyl)-4-(4-ethenylsulfonylpiperazin-1-yl)thieno[2,3-d]pyrimidine
PubChem CID164609388
Molecular FormulaC17H16ClN5O2S2
Molecular Weight421.94 g/mol
Exact Mass421.04
IUPAC Name6-(2-chloro-4-pyridinyl)-4-(4-ethenylsulfonylpiperazin-1-yl)thieno[2,3-d]pyrimidine
SMILESC=CS(=O)(=O)N1CCN(c2ncnc3sc(-c4ccnc(Cl)c4)cc23)CC1
InChIInChI=1S/C17H16ClN5O2S2/c1-2-27(24,25)23-7-5-22(6-8-23)16-13-10-14(26-17(13)21-11-20-16)12-3-4-19-15(18)9-12/h2-4,9-11H,1,5-8H2
InChIKeyKHMHAVGIIJVATR-UHFFFAOYSA-N
XLogP3.00
TPSA79.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.94
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 6-(2-chloro-4-pyridinyl)-4-(4-ethenylsulfonylpiperazin-1-yl)thieno[2,3-d]pyrimidine 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-(4-Chloro-5-phenylthieno(2,3-d)pyrimidin-2-yl)pyridine
CID 2535143
N-[2-chloro-5-(4-pyridin-4-ylthieno[2,3-d]pyrimidin-6-yl)-3-pyridinyl]-2,4-difluorobenzenesulfonamide
CID 122178124
N-[2-chloro-5-(4-pyridin-4-ylthieno[2,3-d]pyrimidin-6-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide
CID 122178125
5-chloro-N-[2-chloro-5-(4-pyridin-4-ylthieno[2,3-d]pyrimidin-6-yl)-3-pyridinyl]thiophene-2-sulfonamide
CID 122178126
4-[(4-chlorophenyl)methylsulfanyl]-N,N-dimethylpyrido[1,2]thieno[3,4-d]pyrimidin-9-amine
CID 1069463
4-(4-Methylpiperazin-1-yl)-5-phenyl-2-pyridin-3-ylthieno[2,3-d]pyrimidine
CID 2100253
5,6-Dimethyl-4-(4-(pyrimidin-2-yl)piperazin-1-yl)thieno[2,3-d]pyrimidine
CID 711090
4-[4-(4-Chlorophenyl)sulfonylpiperazin-1-yl]thieno[2,3-d]pyrimidine
CID 2808629
4-(4-Methylpiperazin-1-yl)-2-pyridin-4-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 89596219
N-[5-(2-amino-4-methylthieno[2,3-d]pyrimidin-6-yl)-2-chloro-3-pyridinyl]-4-fluorobenzenesulfonamide
CID 141471201
3-(4-Chloro-5-phenylthieno(2,3-d)pyrimidin-2-yl)pyridine
CID 3759524
4-(4-(4-Chlorobenzyl)piperazin-1-yl)-5-(thiophen-2-yl)thieno[2,3-d]pyrimidine
CID 1299361

Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-4-pyridinyl)-4-(4-ethenylsulfonylpiperazin-1-yl)thieno[2,3-d]pyrimidine?
The IUPAC name of 6-(2-chloro-4-pyridinyl)-4-(4-ethenylsulfonylpiperazin-1-yl)thieno[2,3-d]pyrimidine (CID 164609388) is 6-(2-chloro-4-pyridinyl)-4-(4-ethenylsulfonylpiperazin-1-yl)thieno[2,3-d]pyrimidine.
What is the SMILES notation for 6-(2-chloro-4-pyridinyl)-4-(4-ethenylsulfonylpiperazin-1-yl)thieno[2,3-d]pyrimidine?
The canonical SMILES for 6-(2-chloro-4-pyridinyl)-4-(4-ethenylsulfonylpiperazin-1-yl)thieno[2,3-d]pyrimidine is C=CS(=O)(=O)N1CCN(c2ncnc3sc(-c4ccnc(Cl)c4)cc23)CC1.
What is the InChIKey of 6-(2-chloro-4-pyridinyl)-4-(4-ethenylsulfonylpiperazin-1-yl)thieno[2,3-d]pyrimidine?
The InChIKey is KHMHAVGIIJVATR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN5O2S2/c1-2-27(24,25)23-7-5-22(6-8-23)16-13-10-14(26-17(13)21-11-20-16)12-3-4-19-15(18)9-12/h2-4,9-11H,1,5-8H2.
What are the key properties of 6-(2-chloro-4-pyridinyl)-4-(4-ethenylsulfonylpiperazin-1-yl)thieno[2,3-d]pyrimidine?
6-(2-chloro-4-pyridinyl)-4-(4-ethenylsulfonylpiperazin-1-yl)thieno[2,3-d]pyrimidine has a molecular weight of 421.94 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloro-4-pyridinyl)-4-(4-ethenylsulfonylpiperazin-1-yl)thieno[2,3-d]pyrimidine is sourced from PubChem (CID 164609388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).