1-(4-phenylphenyl)-4-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)butane-1,4-dione

C26H24N4O2S — CID 112814562

IUPAC1-(4-phenylphenyl)-4-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)butane-1,4-dione
SMILESO=C(CCC(=O)N1CCN(c2ncnc3sccc23)CC1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C26H24N4O2S/c31-23(21-8-6-20(7-9-21)19-4-2-1-3-5-19)10-11-24(32)29-13-15-30(16-14-29)25-22-12-17-33-26(22)28-18-27-25/h1-9,12,17-18H,10-11,13-16H2
InChIKeyWOYYKYRPLBATHY-UHFFFAOYSA-N
MW456.57 g/mol
LogP4.67
Rot. Bonds6

About 1-(4-phenylphenyl)-4-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)butane-1,4-dione

1-(4-phenylphenyl)-4-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)butane-1,4-dione (PubChem CID 112814562) has the molecular formula C26H24N4O2S and a molecular weight of 456.57 g/mol. Its IUPAC name is 1-(4-phenylphenyl)-4-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)butane-1,4-dione.

Molecular Properties

Compound Name1-(4-phenylphenyl)-4-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)butane-1,4-dione
PubChem CID112814562
Molecular FormulaC26H24N4O2S
Molecular Weight456.57 g/mol
Exact Mass456.16
IUPAC Name1-(4-phenylphenyl)-4-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)butane-1,4-dione
SMILESO=C(CCC(=O)N1CCN(c2ncnc3sccc23)CC1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C26H24N4O2S/c31-23(21-8-6-20(7-9-21)19-4-2-1-3-5-19)10-11-24(32)29-13-15-30(16-14-29)25-22-12-17-33-26(22)28-18-27-25/h1-9,12,17-18H,10-11,13-16H2
InChIKeyWOYYKYRPLBATHY-UHFFFAOYSA-N
XLogP4.67
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.57
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-(4-phenylphenyl)-4-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)butane-1,4-dione with MolForge

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Related Compounds

1-(4-butylphenyl)-4-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)butane-1,4-dione
CID 112839843
bis(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
CID 174973437
(4-methylphenyl)-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
CID 20849648
2-(2-chlorophenyl)sulfanyl-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone
CID 112814510
3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propan-1-one
CID 112813449
2-amino-3-phenyl-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propan-1-one;dihydrochloride
CID 119842585
(4-methylphenyl)-[2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazine-1-carbonyl)phenyl]methanone
CID 112814695
2-(4-aminophenyl)-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone
CID 119842582
5-(4-thieno[2,3-d]pyrimidin-4-ylpiperazine-1-carbonyl)pyrazine-2-carboxylic acid
CID 120684892
4-[(4-thieno[2,3-d]pyrimidin-4-ylpiperazine-1-carbonyl)amino]butanoic acid
CID 122021678
2-benzyl-6-(4-thieno[2,3-d]pyrimidin-4-ylpiperazine-1-carbonyl)pyridazin-3-one
CID 112814496
3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propan-1-one
CID 112813406

Frequently Asked Questions

What is the IUPAC name of 1-(4-phenylphenyl)-4-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)butane-1,4-dione?
The IUPAC name of 1-(4-phenylphenyl)-4-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)butane-1,4-dione (CID 112814562) is 1-(4-phenylphenyl)-4-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)butane-1,4-dione.
What is the SMILES notation for 1-(4-phenylphenyl)-4-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)butane-1,4-dione?
The canonical SMILES for 1-(4-phenylphenyl)-4-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)butane-1,4-dione is O=C(CCC(=O)N1CCN(c2ncnc3sccc23)CC1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 1-(4-phenylphenyl)-4-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)butane-1,4-dione?
The InChIKey is WOYYKYRPLBATHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O2S/c31-23(21-8-6-20(7-9-21)19-4-2-1-3-5-19)10-11-24(32)29-13-15-30(16-14-29)25-22-12-17-33-26(22)28-18-27-25/h1-9,12,17-18H,10-11,13-16H2.
What are the key properties of 1-(4-phenylphenyl)-4-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)butane-1,4-dione?
1-(4-phenylphenyl)-4-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)butane-1,4-dione has a molecular weight of 456.57 g/mol, XLogP of 4.67, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-phenylphenyl)-4-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)butane-1,4-dione is sourced from PubChem (CID 112814562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).