6-[4-(3-chlorophenyl)piperazine-1-carbonyl]-3-[2-[(3S)-3-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-methylthieno[2,3-d]pyrimidin-4-one

C24H25ClFN5O3S — CID 25114882

IUPAC6-[4-(3-chlorophenyl)piperazine-1-carbonyl]-3-[2-[(3S)-3-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-methylthieno[2,3-d]pyrimidin-4-one
SMILESCc1c(C(=O)N2CCN(c3cccc(Cl)c3)CC2)sc2ncn(CC(=O)N3CC[C@H](F)C3)c(=O)c12
InChIInChI=1S/C24H25ClFN5O3S/c1-15-20-22(27-14-31(23(20)33)13-19(32)30-6-5-17(26)12-30)35-21(15)24(34)29-9-7-28(8-10-29)18-4-2-3-16(25)11-18/h2-4,11,14,17H,5-10,12-13H2,1H3/t17-/m0/s1
InChIKeyLIESKQFDTPFNKY-KRWDZBQOSA-N
MW518.01 g/mol
LogP2.95
Rot. Bonds4

About 6-[4-(3-chlorophenyl)piperazine-1-carbonyl]-3-[2-[(3S)-3-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-methylthieno[2,3-d]pyrimidin-4-one

6-[4-(3-chlorophenyl)piperazine-1-carbonyl]-3-[2-[(3S)-3-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-methylthieno[2,3-d]pyrimidin-4-one (PubChem CID 25114882) has the molecular formula C24H25ClFN5O3S and a molecular weight of 518.01 g/mol. Its IUPAC name is 6-[4-(3-chlorophenyl)piperazine-1-carbonyl]-3-[2-[(3S)-3-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-methylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[4-(3-chlorophenyl)piperazine-1-carbonyl]-3-[2-[(3S)-3-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-methylthieno[2,3-d]pyrimidin-4-one
PubChem CID25114882
Molecular FormulaC24H25ClFN5O3S
Molecular Weight518.01 g/mol
Exact Mass517.14
IUPAC Name6-[4-(3-chlorophenyl)piperazine-1-carbonyl]-3-[2-[(3S)-3-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-methylthieno[2,3-d]pyrimidin-4-one
SMILESCc1c(C(=O)N2CCN(c3cccc(Cl)c3)CC2)sc2ncn(CC(=O)N3CC[C@H](F)C3)c(=O)c12
InChIInChI=1S/C24H25ClFN5O3S/c1-15-20-22(27-14-31(23(20)33)13-19(32)30-6-5-17(26)12-30)35-21(15)24(34)29-9-7-28(8-10-29)18-4-2-3-16(25)11-18/h2-4,11,14,17H,5-10,12-13H2,1H3/t17-/m0/s1
InChIKeyLIESKQFDTPFNKY-KRWDZBQOSA-N
XLogP2.95
TPSA78.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.01
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 6-[4-(3-chlorophenyl)piperazine-1-carbonyl]-3-[2-[(3S)-3-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-methylthieno[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

2-[6-[4-(3-chlorophenyl)piperazine-1-carbonyl]-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2,4-difluorophenyl)acetamide
CID 59842864
2-[6-[4-(4-chlorophenyl)piperazine-1-carbonyl]-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-cyclohexylacetamide;N-cyclohexyl-2-[5-methyl-4-oxo-6-(4-phenylpiperazine-1-carbonyl)thieno[2,3-d]pyrimidin-3-yl]acetamide
CID 162215720
5-methyl-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-6-(4-pyridin-2-ylpiperazine-1-carbonyl)thieno[2,3-d]pyrimidin-4-one
CID 3329389
N,N-diethyl-2-[5-methyl-4-oxo-6-(4-phenylpiperazine-1-carbonyl)thieno[2,3-d]pyrimidin-3-yl]acetamide
CID 22330668
5-methyl-6-(4-methylpiperidine-1-carbonyl)-3-(2-morpholin-4-yl-2-oxoethyl)thieno[2,3-d]pyrimidin-4-one
CID 22330657
1-(3-benzyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)piperidine-4-carboxylic acid
CID 110498083
3-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-5-methyl-6-(3-methylpiperidine-1-carbonyl)thieno[2,3-d]pyrimidin-4-one
CID 3604620
3-(2-ethoxyethyl)-5-methyl-6-(4-phenylpiperazine-1-carbonyl)thieno[2,3-d]pyrimidin-4-one
CID 4065775
[4-(3-chlorophenyl)piperazin-1-yl]-(2-ethyl-4,5-dimethylthieno[2,3-d]pyrimidin-6-yl)methanone
CID 33476207
N-(2-methoxyphenyl)-2-[5-methyl-4-oxo-6-(4-phenylpiperazine-1-carbonyl)thieno[2,3-d]pyrimidin-3-yl]acetamide
CID 5072120
3-[(2-chlorophenyl)methyl]-6-[4-(2-fluorophenyl)piperazine-1-carbonyl]-5-methylthieno[2,3-d]pyrimidin-4-one
CID 23996004
2-[6-[4-(2-fluorophenyl)piperazine-1-carbonyl]-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-phenylacetamide
CID 25113776

Frequently Asked Questions

What is the IUPAC name of 6-[4-(3-chlorophenyl)piperazine-1-carbonyl]-3-[2-[(3S)-3-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-methylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 6-[4-(3-chlorophenyl)piperazine-1-carbonyl]-3-[2-[(3S)-3-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-methylthieno[2,3-d]pyrimidin-4-one (CID 25114882) is 6-[4-(3-chlorophenyl)piperazine-1-carbonyl]-3-[2-[(3S)-3-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-methylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-[4-(3-chlorophenyl)piperazine-1-carbonyl]-3-[2-[(3S)-3-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-methylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[4-(3-chlorophenyl)piperazine-1-carbonyl]-3-[2-[(3S)-3-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-methylthieno[2,3-d]pyrimidin-4-one is Cc1c(C(=O)N2CCN(c3cccc(Cl)c3)CC2)sc2ncn(CC(=O)N3CC[C@H](F)C3)c(=O)c12.
What is the InChIKey of 6-[4-(3-chlorophenyl)piperazine-1-carbonyl]-3-[2-[(3S)-3-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-methylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is LIESKQFDTPFNKY-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H25ClFN5O3S/c1-15-20-22(27-14-31(23(20)33)13-19(32)30-6-5-17(26)12-30)35-21(15)24(34)29-9-7-28(8-10-29)18-4-2-3-16(25)11-18/h2-4,11,14,17H,5-10,12-13H2,1H3/t17-/m0/s1.
What are the key properties of 6-[4-(3-chlorophenyl)piperazine-1-carbonyl]-3-[2-[(3S)-3-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-methylthieno[2,3-d]pyrimidin-4-one?
6-[4-(3-chlorophenyl)piperazine-1-carbonyl]-3-[2-[(3S)-3-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-methylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 518.01 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(3-chlorophenyl)piperazine-1-carbonyl]-3-[2-[(3S)-3-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-methylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 25114882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).