2-[6-[4-(3-chlorophenyl)piperazine-1-carbonyl]-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2,4-difluorophenyl)acetamide

C26H22ClF2N5O3S — CID 59842864

IUPAC2-[6-[4-(3-chlorophenyl)piperazine-1-carbonyl]-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2,4-difluorophenyl)acetamide
SMILESCc1c(C(=O)N2CCN(c3cccc(Cl)c3)CC2)sc2ncn(CC(=O)Nc3ccc(F)cc3F)c(=O)c12
InChIInChI=1S/C26H22ClF2N5O3S/c1-15-22-24(30-14-34(25(22)36)13-21(35)31-20-6-5-17(28)12-19(20)29)38-23(15)26(37)33-9-7-32(8-10-33)18-4-2-3-16(27)11-18/h2-6,11-12,14H,7-10,13H2,1H3,(H,31,35)
InChIKeyVXHSEMSGVTUVEF-UHFFFAOYSA-N
MW558.01 g/mol
LogP4.30
Rot. Bonds5

About 2-[6-[4-(3-chlorophenyl)piperazine-1-carbonyl]-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2,4-difluorophenyl)acetamide

2-[6-[4-(3-chlorophenyl)piperazine-1-carbonyl]-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2,4-difluorophenyl)acetamide (PubChem CID 59842864) has the molecular formula C26H22ClF2N5O3S and a molecular weight of 558.01 g/mol. Its IUPAC name is 2-[6-[4-(3-chlorophenyl)piperazine-1-carbonyl]-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2,4-difluorophenyl)acetamide.

Molecular Properties

Compound Name2-[6-[4-(3-chlorophenyl)piperazine-1-carbonyl]-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2,4-difluorophenyl)acetamide
PubChem CID59842864
Molecular FormulaC26H22ClF2N5O3S
Molecular Weight558.01 g/mol
Exact Mass557.11
IUPAC Name2-[6-[4-(3-chlorophenyl)piperazine-1-carbonyl]-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2,4-difluorophenyl)acetamide
SMILESCc1c(C(=O)N2CCN(c3cccc(Cl)c3)CC2)sc2ncn(CC(=O)Nc3ccc(F)cc3F)c(=O)c12
InChIInChI=1S/C26H22ClF2N5O3S/c1-15-22-24(30-14-34(25(22)36)13-21(35)31-20-6-5-17(28)12-19(20)29)38-23(15)26(37)33-9-7-32(8-10-33)18-4-2-3-16(27)11-18/h2-6,11-12,14H,7-10,13H2,1H3,(H,31,35)
InChIKeyVXHSEMSGVTUVEF-UHFFFAOYSA-N
XLogP4.30
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.01
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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
N-(2-methoxyphenyl)-2-[5-methyl-4-oxo-6-(4-phenylpiperazine-1-carbonyl)thieno[2,3-d]pyrimidin-3-yl]acetamide
CID 5072120
ethyl 3-[2-(2,4-difluoroanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 7012162
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
2-[6-[4-(2-fluorophenyl)piperazine-1-carbonyl]-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-phenylacetamide
CID 25113776
3-[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid
CID 23409415
3-[2-(2-fluoroanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid
CID 23409206
3-[2-(2,4-dichloroanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 7732086
ethyl 3-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 35986447
ethyl 3-[2-(2,5-difluoroanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 7986419
N,N-diethyl-2-[5-methyl-4-oxo-6-(4-phenylpiperazine-1-carbonyl)thieno[2,3-d]pyrimidin-3-yl]acetamide
CID 22330668
2-[5-methyl-4-oxo-6-(pyrrolidine-1-carbonyl)thieno[2,3-d]pyrimidin-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 3443759

Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-(3-chlorophenyl)piperazine-1-carbonyl]-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2,4-difluorophenyl)acetamide?
The IUPAC name of 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) is 2-[6-[4-(3-chlorophenyl)piperazine-1-carbonyl]-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2,4-difluorophenyl)acetamide.
What is the SMILES notation for 2-[6-[4-(3-chlorophenyl)piperazine-1-carbonyl]-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2,4-difluorophenyl)acetamide?
The canonical SMILES for 2-[6-[4-(3-chlorophenyl)piperazine-1-carbonyl]-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2,4-difluorophenyl)acetamide is Cc1c(C(=O)N2CCN(c3cccc(Cl)c3)CC2)sc2ncn(CC(=O)Nc3ccc(F)cc3F)c(=O)c12.
What is the InChIKey of 2-[6-[4-(3-chlorophenyl)piperazine-1-carbonyl]-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2,4-difluorophenyl)acetamide?
The InChIKey is VXHSEMSGVTUVEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClF2N5O3S/c1-15-22-24(30-14-34(25(22)36)13-21(35)31-20-6-5-17(28)12-19(20)29)38-23(15)26(37)33-9-7-32(8-10-33)18-4-2-3-16(27)11-18/h2-6,11-12,14H,7-10,13H2,1H3,(H,31,35).
What are the key properties of 2-[6-[4-(3-chlorophenyl)piperazine-1-carbonyl]-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2,4-difluorophenyl)acetamide?
2-[6-[4-(3-chlorophenyl)piperazine-1-carbonyl]-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2,4-difluorophenyl)acetamide has a molecular weight of 558.01 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-(3-chlorophenyl)piperazine-1-carbonyl]-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2,4-difluorophenyl)acetamide is sourced from PubChem (CID 59842864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).