3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-6-methyl-5-piperidin-1-ylsulfonylthieno[2,3-d]pyrimidin-4-one

C24H28FN5O4S2 — CID 5166999

IUPAC3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-6-methyl-5-piperidin-1-ylsulfonylthieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2ncn(CC(=O)N3CCN(c4ccc(F)cc4)CC3)c(=O)c2c1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C24H28FN5O4S2/c1-17-22(36(33,34)30-9-3-2-4-10-30)21-23(35-17)26-16-29(24(21)32)15-20(31)28-13-11-27(12-14-28)19-7-5-18(25)6-8-19/h5-8,16H,2-4,9-15H2,1H3
InChIKeyRSMZJTQSUKCPGZ-UHFFFAOYSA-N
MW533.65 g/mol
LogP2.43
Rot. Bonds5

About 3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-6-methyl-5-piperidin-1-ylsulfonylthieno[2,3-d]pyrimidin-4-one

3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-6-methyl-5-piperidin-1-ylsulfonylthieno[2,3-d]pyrimidin-4-one (PubChem CID 5166999) has the molecular formula C24H28FN5O4S2 and a molecular weight of 533.65 g/mol. Its IUPAC name is 3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-6-methyl-5-piperidin-1-ylsulfonylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-6-methyl-5-piperidin-1-ylsulfonylthieno[2,3-d]pyrimidin-4-one
PubChem CID5166999
Molecular FormulaC24H28FN5O4S2
Molecular Weight533.65 g/mol
Exact Mass533.16
IUPAC Name3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-6-methyl-5-piperidin-1-ylsulfonylthieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2ncn(CC(=O)N3CCN(c4ccc(F)cc4)CC3)c(=O)c2c1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C24H28FN5O4S2/c1-17-22(36(33,34)30-9-3-2-4-10-30)21-23(35-17)26-16-29(24(21)32)15-20(31)28-13-11-27(12-14-28)19-7-5-18(25)6-8-19/h5-8,16H,2-4,9-15H2,1H3
InChIKeyRSMZJTQSUKCPGZ-UHFFFAOYSA-N
XLogP2.43
TPSA95.82 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.65
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

3-[2-(azepan-1-yl)-2-oxoethyl]-6-methyl-5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylthieno[2,3-d]pyrimidin-4-one
CID 22427184
3-[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]-6-methyl-5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylthieno[2,3-d]pyrimidin-4-one
CID 46246287
3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-6-methyl-5-morpholin-4-ylsulfonylthieno[2,3-d]pyrimidin-4-one
CID 15994132
3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-6-methyl-5-(4-methylpiperazin-1-yl)sulfonylthieno[2,3-d]pyrimidin-4-one
CID 46505204
3-[2-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 41275065
3-[2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-6-methyl-5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylthieno[2,3-d]pyrimidin-4-one
CID 15987682
3-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-6-methyl-5-morpholin-4-ylsulfonylthieno[2,3-d]pyrimidin-4-one
CID 126478791
N-cycloheptyl-2-(6-methyl-4-oxo-5-piperidin-1-ylsulfonylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 4050762
ethyl 1-[2-[6-methyl-4-oxo-5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylthieno[2,3-d]pyrimidin-3-yl]acetyl]piperidine-3-carboxylate
CID 46246243
5-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-6-methyl-3-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one
CID 98183270
5-(4-fluorophenyl)-6-methyl-3-(2-morpholin-4-yl-2-oxoethyl)thieno[2,3-d]pyrimidin-4-one
CID 1088936
ethyl 1-[2-[6-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]piperidine-3-carboxylate
CID 5322557

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-6-methyl-5-piperidin-1-ylsulfonylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-6-methyl-5-piperidin-1-ylsulfonylthieno[2,3-d]pyrimidin-4-one (CID 5166999) is 3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-6-methyl-5-piperidin-1-ylsulfonylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-6-methyl-5-piperidin-1-ylsulfonylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-6-methyl-5-piperidin-1-ylsulfonylthieno[2,3-d]pyrimidin-4-one is Cc1sc2ncn(CC(=O)N3CCN(c4ccc(F)cc4)CC3)c(=O)c2c1S(=O)(=O)N1CCCCC1.
What is the InChIKey of 3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-6-methyl-5-piperidin-1-ylsulfonylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is RSMZJTQSUKCPGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN5O4S2/c1-17-22(36(33,34)30-9-3-2-4-10-30)21-23(35-17)26-16-29(24(21)32)15-20(31)28-13-11-27(12-14-28)19-7-5-18(25)6-8-19/h5-8,16H,2-4,9-15H2,1H3.
What are the key properties of 3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-6-methyl-5-piperidin-1-ylsulfonylthieno[2,3-d]pyrimidin-4-one?
3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-6-methyl-5-piperidin-1-ylsulfonylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 533.65 g/mol, XLogP of 2.43, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-6-methyl-5-piperidin-1-ylsulfonylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 5166999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).