[1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone

C23H18FN7OS2 — CID 112813468

IUPAC[1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
SMILESO=C(c1nc(-c2cccs2)n(-c2ccc(F)cc2)n1)N1CCN(c2ncnc3sccc23)CC1
InChIInChI=1S/C23H18FN7OS2/c24-15-3-5-16(6-4-15)31-21(18-2-1-12-33-18)27-19(28-31)23(32)30-10-8-29(9-11-30)20-17-7-13-34-22(17)26-14-25-20/h1-7,12-14H,8-11H2
InChIKeyATJFVCYLQYJDDW-UHFFFAOYSA-N
MW491.58 g/mol
LogP4.10
Rot. Bonds4

About [1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone

[1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone (PubChem CID 112813468) has the molecular formula C23H18FN7OS2 and a molecular weight of 491.58 g/mol. Its IUPAC name is [1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
PubChem CID112813468
Molecular FormulaC23H18FN7OS2
Molecular Weight491.58 g/mol
Exact Mass491.10
IUPAC Name[1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
SMILESO=C(c1nc(-c2cccs2)n(-c2ccc(F)cc2)n1)N1CCN(c2ncnc3sccc23)CC1
InChIInChI=1S/C23H18FN7OS2/c24-15-3-5-16(6-4-15)31-21(18-2-1-12-33-18)27-19(28-31)23(32)30-10-8-29(9-11-30)20-17-7-13-34-22(17)26-14-25-20/h1-7,12-14H,8-11H2
InChIKeyATJFVCYLQYJDDW-UHFFFAOYSA-N
XLogP4.10
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.58
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze [1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone with MolForge

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Related Compounds

(4-Benzyl-piperazin-1-yl)-(5-thiophen-2-yl-7-trifluoromethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-methanone
CID 1079610
2-[methyl(thieno[2,3-d]pyrimidin-4-yl)amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 2495922
5,6-Dimethyl-4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]thieno[2,3-d]pyrimidine
CID 2396675
2-[4-(2-aminothieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-N-methyl-N-phenylacetamide
CID 46231854
2-(6-Methyl-thieno[2,3-d]pyrimidin-4-ylsulfanyl)-1-(4-phenyl-piperazin-1-yl)-ethanone
CID 6458768
N-(3-fluorophenyl)-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)acetamide
CID 9338265
ethyl 4-(2-((1-(4-fluorophenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl)thio)acetyl)piperazine-1-carboxylate
CID 18561783
N-(2-(4-(4-(4-fluorophenyl)piperazin-1-yl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)ethyl)thiophene-2-carboxamide
CID 42099793
N-(2-(4-(4-(4-fluorophenyl)piperazin-1-yl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)ethyl)-2-(thiophen-2-yl)acetamide
CID 42099805
1-(3-Fluorobenzyl)-4-thieno[2,3-d]pyrimidin-4-yl-2-piperazinone
CID 39834301
2-[4-(6-Phenylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 9207876
N-(2-(4-(4-phenylpiperazin-1-yl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)ethyl)-2-(thiophen-2-yl)acetamide
CID 42099804

Frequently Asked Questions

What is the IUPAC name of [1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone?
The IUPAC name of [1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone (CID 112813468) is [1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone?
The canonical SMILES for [1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone is O=C(c1nc(-c2cccs2)n(-c2ccc(F)cc2)n1)N1CCN(c2ncnc3sccc23)CC1.
What is the InChIKey of [1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone?
The InChIKey is ATJFVCYLQYJDDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN7OS2/c24-15-3-5-16(6-4-15)31-21(18-2-1-12-33-18)27-19(28-31)23(32)30-10-8-29(9-11-30)20-17-7-13-34-22(17)26-14-25-20/h1-7,12-14H,8-11H2.
What are the key properties of [1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone?
[1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone has a molecular weight of 491.58 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 112813468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).