3-butyl-2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one

C24H29FN4O2S2 — CID 55398469

IUPAC3-butyl-2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
SMILESCCCCn1c(SCC(=O)N2CCN(c3ccccc3F)CC2)nc2sc(C)c(C)c2c1=O
InChIInChI=1S/C24H29FN4O2S2/c1-4-5-10-29-23(31)21-16(2)17(3)33-22(21)26-24(29)32-15-20(30)28-13-11-27(12-14-28)19-9-7-6-8-18(19)25/h6-9H,4-5,10-15H2,1-3H3
InChIKeyMZZQVGVEMQXFHR-UHFFFAOYSA-N
MW488.65 g/mol
LogP4.45
Rot. Bonds7

About 3-butyl-2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one

3-butyl-2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one (PubChem CID 55398469) has the molecular formula C24H29FN4O2S2 and a molecular weight of 488.65 g/mol. Its IUPAC name is 3-butyl-2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-butyl-2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
PubChem CID55398469
Molecular FormulaC24H29FN4O2S2
Molecular Weight488.65 g/mol
Exact Mass488.17
IUPAC Name3-butyl-2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
SMILESCCCCn1c(SCC(=O)N2CCN(c3ccccc3F)CC2)nc2sc(C)c(C)c2c1=O
InChIInChI=1S/C24H29FN4O2S2/c1-4-5-10-29-23(31)21-16(2)17(3)33-22(21)26-24(29)32-15-20(30)28-13-11-27(12-14-28)19-9-7-6-8-18(19)25/h6-9H,4-5,10-15H2,1-3H3
InChIKeyMZZQVGVEMQXFHR-UHFFFAOYSA-N
XLogP4.45
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.65
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-butyl-2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 50927584
3-butyl-2-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]sulfanyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 112774385
3-ethyl-5,6-dimethyl-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanylthieno[2,3-d]pyrimidin-4-one
CID 84602913
2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3-methylthieno[2,3-d]pyrimidin-4-one
CID 34646425
2-[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3-butylquinazolin-4-one
CID 41221197
2-(1-ethylbenzimidazol-2-yl)sulfanyl-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 40673693
2-(3-butyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(3-methylphenyl)acetamide
CID 7183802
5,6-dimethyl-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-3-propan-2-ylthieno[2,3-d]pyrimidin-4-one
CID 78764738
2-[[2-(3-butyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]acetamide
CID 8578066
3-butyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylquinazolin-4-one
CID 4812097
2-(3-butyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(3,4-dihydro-2H-chromen-4-yl)acetamide
CID 46606254
2-(3-butyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2-fluoro-5-nitrophenyl)acetamide
CID 40782023

Frequently Asked Questions

What is the IUPAC name of 3-butyl-2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-butyl-2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one (CID 55398469) is 3-butyl-2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-butyl-2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-butyl-2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one is CCCCn1c(SCC(=O)N2CCN(c3ccccc3F)CC2)nc2sc(C)c(C)c2c1=O.
What is the InChIKey of 3-butyl-2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is MZZQVGVEMQXFHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN4O2S2/c1-4-5-10-29-23(31)21-16(2)17(3)33-22(21)26-24(29)32-15-20(30)28-13-11-27(12-14-28)19-9-7-6-8-18(19)25/h6-9H,4-5,10-15H2,1-3H3.
What are the key properties of 3-butyl-2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
3-butyl-2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 488.65 g/mol, XLogP of 4.45, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 55398469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).