4-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-5-phenylthieno[2,3-d]pyrimidine

C23H21FN4O2S2 — CID 26449073

IUPAC4-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-5-phenylthieno[2,3-d]pyrimidine
SMILESO=S(=O)(c1ccc(F)cc1)N1CCCN(c2ncnc3scc(-c4ccccc4)c23)CC1
InChIInChI=1S/C23H21FN4O2S2/c24-18-7-9-19(10-8-18)32(29,30)28-12-4-11-27(13-14-28)22-21-20(17-5-2-1-3-6-17)15-31-23(21)26-16-25-22/h1-3,5-10,15-16H,4,11-14H2
InChIKeyCOMGHFFIBFWDLF-UHFFFAOYSA-N
MW468.58 g/mol
LogP4.40
Rot. Bonds4

About 4-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-5-phenylthieno[2,3-d]pyrimidine

4-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-5-phenylthieno[2,3-d]pyrimidine (PubChem CID 26449073) has the molecular formula C23H21FN4O2S2 and a molecular weight of 468.58 g/mol. Its IUPAC name is 4-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-5-phenylthieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-5-phenylthieno[2,3-d]pyrimidine
PubChem CID26449073
Molecular FormulaC23H21FN4O2S2
Molecular Weight468.58 g/mol
Exact Mass468.11
IUPAC Name4-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-5-phenylthieno[2,3-d]pyrimidine
SMILESO=S(=O)(c1ccc(F)cc1)N1CCCN(c2ncnc3scc(-c4ccccc4)c23)CC1
InChIInChI=1S/C23H21FN4O2S2/c24-18-7-9-19(10-8-18)32(29,30)28-12-4-11-27(13-14-28)22-21-20(17-5-2-1-3-6-17)15-31-23(21)26-16-25-22/h1-3,5-10,15-16H,4,11-14H2
InChIKeyCOMGHFFIBFWDLF-UHFFFAOYSA-N
XLogP4.40
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.58
LogP ≤ 54.40
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
5-(4-fluorophenyl)-4-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]thieno[2,3-d]pyrimidine
CID 24980394
4-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-5-phenylthieno[2,3-d]pyrimidine
CID 23913167
4-(azepan-1-yl)-5-phenylthieno[2,3-d]pyrimidine
CID 758218
4-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-5-(4-fluorophenyl)thieno[2,3-d]pyrimidine
CID 16553198
5-phenyl-4-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]thieno[2,3-d]pyrimidine
CID 55988290
5-(4-fluorophenyl)-4-[4-(4-fluorophenyl)piperazin-1-yl]thieno[2,3-d]pyrimidine
CID 16553323
5-phenyl-4-[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]thieno[2,3-d]pyrimidine
CID 2796246
5-phenyl-4-piperazin-4-ium-1-ylthieno[2,3-d]pyrimidine
CID 6922306
4-[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]phenol
CID 29196418
4-(4-methylpiperidin-1-yl)-5-phenylthieno[2,3-d]pyrimidine
CID 675438
5-(4-methylphenyl)-4-(4-phenylpiperazin-1-yl)thieno[2,3-d]pyrimidine
CID 1186225

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-5-phenylthieno[2,3-d]pyrimidine?
The IUPAC name of 4-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-5-phenylthieno[2,3-d]pyrimidine (CID 26449073) is 4-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-5-phenylthieno[2,3-d]pyrimidine.
What is the SMILES notation for 4-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-5-phenylthieno[2,3-d]pyrimidine?
The canonical SMILES for 4-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-5-phenylthieno[2,3-d]pyrimidine is O=S(=O)(c1ccc(F)cc1)N1CCCN(c2ncnc3scc(-c4ccccc4)c23)CC1.
What is the InChIKey of 4-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-5-phenylthieno[2,3-d]pyrimidine?
The InChIKey is COMGHFFIBFWDLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O2S2/c24-18-7-9-19(10-8-18)32(29,30)28-12-4-11-27(13-14-28)22-21-20(17-5-2-1-3-6-17)15-31-23(21)26-16-25-22/h1-3,5-10,15-16H,4,11-14H2.
What are the key properties of 4-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-5-phenylthieno[2,3-d]pyrimidine?
4-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-5-phenylthieno[2,3-d]pyrimidine has a molecular weight of 468.58 g/mol, XLogP of 4.40, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-5-phenylthieno[2,3-d]pyrimidine is sourced from PubChem (CID 26449073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).