4-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-5-phenylthieno[2,3-d]pyrimidine

C22H18Cl2N4O2S2 — CID 23913167

IUPAC4-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-5-phenylthieno[2,3-d]pyrimidine
SMILESO=S(=O)(c1ccc(Cl)c(Cl)c1)N1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1
InChIInChI=1S/C22H18Cl2N4O2S2/c23-18-7-6-16(12-19(18)24)32(29,30)28-10-8-27(9-11-28)21-20-17(15-4-2-1-3-5-15)13-31-22(20)26-14-25-21/h1-7,12-14H,8-11H2
InChIKeySZHXQRGSAJVRTO-UHFFFAOYSA-N
MW505.45 g/mol
LogP5.18
Rot. Bonds4

About 4-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-5-phenylthieno[2,3-d]pyrimidine

4-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-5-phenylthieno[2,3-d]pyrimidine (PubChem CID 23913167) has the molecular formula C22H18Cl2N4O2S2 and a molecular weight of 505.45 g/mol. Its IUPAC name is 4-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-5-phenylthieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-5-phenylthieno[2,3-d]pyrimidine
PubChem CID23913167
Molecular FormulaC22H18Cl2N4O2S2
Molecular Weight505.45 g/mol
Exact Mass504.02
IUPAC Name4-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-5-phenylthieno[2,3-d]pyrimidine
SMILESO=S(=O)(c1ccc(Cl)c(Cl)c1)N1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1
InChIInChI=1S/C22H18Cl2N4O2S2/c23-18-7-6-16(12-19(18)24)32(29,30)28-10-8-27(9-11-28)21-20-17(15-4-2-1-3-5-15)13-31-22(20)26-14-25-21/h1-7,12-14H,8-11H2
InChIKeySZHXQRGSAJVRTO-UHFFFAOYSA-N
XLogP5.18
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.45
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-5-phenylthieno[2,3-d]pyrimidine
CID 1323094
4-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-5-phenylthieno[2,3-d]pyrimidine
CID 26449073
5-(4-fluorophenyl)-4-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]thieno[2,3-d]pyrimidine
CID 24980394
5-phenyl-4-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]thieno[2,3-d]pyrimidine
CID 55988290
4-(azepan-1-yl)-5-phenylthieno[2,3-d]pyrimidine
CID 758218
4-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 1323640
5-phenyl-4-piperazin-4-ium-1-ylthieno[2,3-d]pyrimidine
CID 6922306
4-(4-methylpiperidin-1-yl)-5-phenylthieno[2,3-d]pyrimidine
CID 675438
4-(4-benzylpiperazin-1-yl)-5-(4-chlorophenyl)thieno[2,3-d]pyrimidine
CID 16553301
5-(4-methylphenyl)-4-(4-phenylpiperazin-1-yl)thieno[2,3-d]pyrimidine
CID 1186225
4-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-5-(4-fluorophenyl)thieno[2,3-d]pyrimidine
CID 16553198
2-[4-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]acetonitrile
CID 23736071

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-5-phenylthieno[2,3-d]pyrimidine?
The IUPAC name of 4-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-5-phenylthieno[2,3-d]pyrimidine (CID 23913167) is 4-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-5-phenylthieno[2,3-d]pyrimidine.
What is the SMILES notation for 4-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-5-phenylthieno[2,3-d]pyrimidine?
The canonical SMILES for 4-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-5-phenylthieno[2,3-d]pyrimidine is O=S(=O)(c1ccc(Cl)c(Cl)c1)N1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1.
What is the InChIKey of 4-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-5-phenylthieno[2,3-d]pyrimidine?
The InChIKey is SZHXQRGSAJVRTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2N4O2S2/c23-18-7-6-16(12-19(18)24)32(29,30)28-10-8-27(9-11-28)21-20-17(15-4-2-1-3-5-15)13-31-22(20)26-14-25-21/h1-7,12-14H,8-11H2.
What are the key properties of 4-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-5-phenylthieno[2,3-d]pyrimidine?
4-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-5-phenylthieno[2,3-d]pyrimidine has a molecular weight of 505.45 g/mol, XLogP of 5.18, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-5-phenylthieno[2,3-d]pyrimidine is sourced from PubChem (CID 23913167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).