2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[4-[4-(2-fluorophenyl)piperazin-1-yl]-4-oxobutyl]acetamide

C24H28FN5O3S — CID 22333922

IUPAC2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[4-[4-(2-fluorophenyl)piperazin-1-yl]-4-oxobutyl]acetamide
SMILESCc1sc2ncn(CC(=O)NCCCC(=O)N3CCN(c4ccccc4F)CC3)c(=O)c2c1C
InChIInChI=1S/C24H28FN5O3S/c1-16-17(2)34-23-22(16)24(33)30(15-27-23)14-20(31)26-9-5-8-21(32)29-12-10-28(11-13-29)19-7-4-3-6-18(19)25/h3-4,6-7,15H,5,8-14H2,1-2H3,(H,26,31)
InChIKeyIEMIVBCGYVFCIN-UHFFFAOYSA-N
MW485.59 g/mol
LogP2.46
Rot. Bonds7

About 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[4-[4-(2-fluorophenyl)piperazin-1-yl]-4-oxobutyl]acetamide

2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[4-[4-(2-fluorophenyl)piperazin-1-yl]-4-oxobutyl]acetamide (PubChem CID 22333922) has the molecular formula C24H28FN5O3S and a molecular weight of 485.59 g/mol. Its IUPAC name is 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[4-[4-(2-fluorophenyl)piperazin-1-yl]-4-oxobutyl]acetamide.

Molecular Properties

Compound Name2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[4-[4-(2-fluorophenyl)piperazin-1-yl]-4-oxobutyl]acetamide
PubChem CID22333922
Molecular FormulaC24H28FN5O3S
Molecular Weight485.59 g/mol
Exact Mass485.19
IUPAC Name2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[4-[4-(2-fluorophenyl)piperazin-1-yl]-4-oxobutyl]acetamide
SMILESCc1sc2ncn(CC(=O)NCCCC(=O)N3CCN(c4ccccc4F)CC3)c(=O)c2c1C
InChIInChI=1S/C24H28FN5O3S/c1-16-17(2)34-23-22(16)24(33)30(15-27-23)14-20(31)26-9-5-8-21(32)29-12-10-28(11-13-29)19-7-4-3-6-18(19)25/h3-4,6-7,15H,5,8-14H2,1-2H3,(H,26,31)
InChIKeyIEMIVBCGYVFCIN-UHFFFAOYSA-N
XLogP2.46
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.59
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[6-[4-(2-fluorophenyl)piperazine-1-carbonyl]-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-phenylacetamide
CID 25113776
2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[(2-fluorophenyl)methyl]acetamide
CID 8576831
methyl 4-[[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]butanoate
CID 3358713
N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 3363827
N-(2-aminoethyl)-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 39161648
4-[[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-N-(4-phenoxyphenyl)butanamide
CID 22333912
4-[[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-N-[3-(3,5-dimethylpiperidin-1-yl)propyl]butanamide
CID 22333950
5,6-dimethyl-3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]thieno[2,3-d]pyrimidin-4-one
CID 8576725
2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 9370444
5,6-dimethyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]thieno[2,3-d]pyrimidin-4-one
CID 18148182
4-[[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-N-[3-(trifluoromethyl)phenyl]butanamide
CID 126478726
4-[[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-N-(4-propan-2-ylphenyl)butanamide
CID 22333946

Frequently Asked Questions

What is the IUPAC name of 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[4-[4-(2-fluorophenyl)piperazin-1-yl]-4-oxobutyl]acetamide?
The IUPAC name of 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[4-[4-(2-fluorophenyl)piperazin-1-yl]-4-oxobutyl]acetamide (CID 22333922) is 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[4-[4-(2-fluorophenyl)piperazin-1-yl]-4-oxobutyl]acetamide.
What is the SMILES notation for 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[4-[4-(2-fluorophenyl)piperazin-1-yl]-4-oxobutyl]acetamide?
The canonical SMILES for 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[4-[4-(2-fluorophenyl)piperazin-1-yl]-4-oxobutyl]acetamide is Cc1sc2ncn(CC(=O)NCCCC(=O)N3CCN(c4ccccc4F)CC3)c(=O)c2c1C.
What is the InChIKey of 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[4-[4-(2-fluorophenyl)piperazin-1-yl]-4-oxobutyl]acetamide?
The InChIKey is IEMIVBCGYVFCIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN5O3S/c1-16-17(2)34-23-22(16)24(33)30(15-27-23)14-20(31)26-9-5-8-21(32)29-12-10-28(11-13-29)19-7-4-3-6-18(19)25/h3-4,6-7,15H,5,8-14H2,1-2H3,(H,26,31).
What are the key properties of 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[4-[4-(2-fluorophenyl)piperazin-1-yl]-4-oxobutyl]acetamide?
2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[4-[4-(2-fluorophenyl)piperazin-1-yl]-4-oxobutyl]acetamide has a molecular weight of 485.59 g/mol, XLogP of 2.46, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[4-[4-(2-fluorophenyl)piperazin-1-yl]-4-oxobutyl]acetamide is sourced from PubChem (CID 22333922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).