2-[[4-[2-(4-fluorobenzoyl)benzoyl]piperazin-1-yl]methyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one

C29H23FN4O3S2 — CID 42945594

IUPAC2-[[4-[2-(4-fluorobenzoyl)benzoyl]piperazin-1-yl]methyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESO=C(c1ccc(F)cc1)c1ccccc1C(=O)N1CCN(Cc2nc3scc(-c4cccs4)c3c(=O)[nH]2)CC1
InChIInChI=1S/C29H23FN4O3S2/c30-19-9-7-18(8-10-19)26(35)20-4-1-2-5-21(20)29(37)34-13-11-33(12-14-34)16-24-31-27(36)25-22(17-39-28(25)32-24)23-6-3-15-38-23/h1-10,15,17H,11-14,16H2,(H,31,32,36)
InChIKeyNUGJXJCVWYPNLV-UHFFFAOYSA-N
MW558.66 g/mol
LogP5.04
Rot. Bonds6

About 2-[[4-[2-(4-fluorobenzoyl)benzoyl]piperazin-1-yl]methyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one

2-[[4-[2-(4-fluorobenzoyl)benzoyl]piperazin-1-yl]methyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 42945594) has the molecular formula C29H23FN4O3S2 and a molecular weight of 558.66 g/mol. Its IUPAC name is 2-[[4-[2-(4-fluorobenzoyl)benzoyl]piperazin-1-yl]methyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[4-[2-(4-fluorobenzoyl)benzoyl]piperazin-1-yl]methyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID42945594
Molecular FormulaC29H23FN4O3S2
Molecular Weight558.66 g/mol
Exact Mass558.12
IUPAC Name2-[[4-[2-(4-fluorobenzoyl)benzoyl]piperazin-1-yl]methyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESO=C(c1ccc(F)cc1)c1ccccc1C(=O)N1CCN(Cc2nc3scc(-c4cccs4)c3c(=O)[nH]2)CC1
InChIInChI=1S/C29H23FN4O3S2/c30-19-9-7-18(8-10-19)26(35)20-4-1-2-5-21(20)29(37)34-13-11-33(12-14-34)16-24-31-27(36)25-22(17-39-28(25)32-24)23-6-3-15-38-23/h1-10,15,17H,11-14,16H2,(H,31,32,36)
InChIKeyNUGJXJCVWYPNLV-UHFFFAOYSA-N
XLogP5.04
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.66
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-(2,3-dihydro-1H-indene-5-carbonyl)piperazin-1-yl]methyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 39963991
2-(piperidin-1-ylmethyl)-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 2097897
2-[[4-[3-(furan-2-yl)propanoyl]piperazin-1-yl]methyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 17468828
N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]piperazine-1-carboxamide
CID 55506664
N-(1-cyclopropylpiperidin-4-yl)-4-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]piperazine-1-carboxamide
CID 55575653
2-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 2089429
5-thiophen-2-yl-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 2117138
ethyl 4-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]piperazine-1-carboxylate
CID 9023058
5-(2-fluorophenyl)-2-(pyrrolidin-1-ylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 46017887
2-[[(1R)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 26007017
2-chloro-N'-[2-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetyl]benzohydrazide
CID 24654378
2-oxo-2-[4-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]-1,4-diazepan-1-yl]acetamide
CID 167974459

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(4-fluorobenzoyl)benzoyl]piperazin-1-yl]methyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[[4-[2-(4-fluorobenzoyl)benzoyl]piperazin-1-yl]methyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one (CID 42945594) is 2-[[4-[2-(4-fluorobenzoyl)benzoyl]piperazin-1-yl]methyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[4-[2-(4-fluorobenzoyl)benzoyl]piperazin-1-yl]methyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[[4-[2-(4-fluorobenzoyl)benzoyl]piperazin-1-yl]methyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one is O=C(c1ccc(F)cc1)c1ccccc1C(=O)N1CCN(Cc2nc3scc(-c4cccs4)c3c(=O)[nH]2)CC1.
What is the InChIKey of 2-[[4-[2-(4-fluorobenzoyl)benzoyl]piperazin-1-yl]methyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is NUGJXJCVWYPNLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23FN4O3S2/c30-19-9-7-18(8-10-19)26(35)20-4-1-2-5-21(20)29(37)34-13-11-33(12-14-34)16-24-31-27(36)25-22(17-39-28(25)32-24)23-6-3-15-38-23/h1-10,15,17H,11-14,16H2,(H,31,32,36).
What are the key properties of 2-[[4-[2-(4-fluorobenzoyl)benzoyl]piperazin-1-yl]methyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one?
2-[[4-[2-(4-fluorobenzoyl)benzoyl]piperazin-1-yl]methyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 558.66 g/mol, XLogP of 5.04, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-(4-fluorobenzoyl)benzoyl]piperazin-1-yl]methyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 42945594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).