2-[4-[1-(3-benzyl-4-oxothieno[2,3-d]pyrimidin-2-yl)propyl]piperazin-1-yl]acetic acid

C22H26N4O3S — CID 10216586

IUPAC2-[4-[1-(3-benzyl-4-oxothieno[2,3-d]pyrimidin-2-yl)propyl]piperazin-1-yl]acetic acid
SMILESCCC(c1nc2sccc2c(=O)n1Cc1ccccc1)N1CCN(CC(=O)O)CC1
InChIInChI=1S/C22H26N4O3S/c1-2-18(25-11-9-24(10-12-25)15-19(27)28)20-23-21-17(8-13-30-21)22(29)26(20)14-16-6-4-3-5-7-16/h3-8,13,18H,2,9-12,14-15H2,1H3,(H,27,28)
InChIKeyPUTYLIGMWHZWHS-UHFFFAOYSA-N
MW426.54 g/mol
LogP2.66
Rot. Bonds7

About 2-[4-[1-(3-benzyl-4-oxothieno[2,3-d]pyrimidin-2-yl)propyl]piperazin-1-yl]acetic acid

2-[4-[1-(3-benzyl-4-oxothieno[2,3-d]pyrimidin-2-yl)propyl]piperazin-1-yl]acetic acid (PubChem CID 10216586) has the molecular formula C22H26N4O3S and a molecular weight of 426.54 g/mol. Its IUPAC name is 2-[4-[1-(3-benzyl-4-oxothieno[2,3-d]pyrimidin-2-yl)propyl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[1-(3-benzyl-4-oxothieno[2,3-d]pyrimidin-2-yl)propyl]piperazin-1-yl]acetic acid
PubChem CID10216586
Molecular FormulaC22H26N4O3S
Molecular Weight426.54 g/mol
Exact Mass426.17
IUPAC Name2-[4-[1-(3-benzyl-4-oxothieno[2,3-d]pyrimidin-2-yl)propyl]piperazin-1-yl]acetic acid
SMILESCCC(c1nc2sccc2c(=O)n1Cc1ccccc1)N1CCN(CC(=O)O)CC1
InChIInChI=1S/C22H26N4O3S/c1-2-18(25-11-9-24(10-12-25)15-19(27)28)20-23-21-17(8-13-30-21)22(29)26(20)14-16-6-4-3-5-7-16/h3-8,13,18H,2,9-12,14-15H2,1H3,(H,27,28)
InChIKeyPUTYLIGMWHZWHS-UHFFFAOYSA-N
XLogP2.66
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[4-[1-(3-benzyl-4-oxothieno[2,3-d]pyrimidin-2-yl)propyl]piperazin-1-yl]acetic acid with MolForge

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Related Compounds

2-[1-(4-methylpiperazin-1-yl)propyl]-3-(2-phenylethyl)thieno[2,3-d]pyrimidin-4-one
CID 10126660
3-benzyl-2-[2-cyclopropyl-1-(4-methylpiperazin-1-yl)ethyl]thieno[2,3-d]pyrimidin-4-one
CID 10173102
3-benzyl-6-fluoro-2-[1-(4-methylpiperazin-1-yl)propyl]thieno[2,3-d]pyrimidin-4-one
CID 10237664
3-benzyl-2-[1-[3-(pyridin-2-ylmethyl)piperazin-1-yl]propyl]thieno[2,3-d]pyrimidin-4-one
CID 10238579
3-benzyl-2-[1-[4-(cyclohexanecarbonyl)piperazin-1-yl]propyl]quinazolin-4-one
CID 42714908
3-benzyl-2-[1-[3-[2-oxo-2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)ethyl]piperazin-1-yl]propyl]thieno[2,3-d]pyrimidin-4-one
CID 10153172
3-benzyl-2-[1-[4-(2-phenylmethoxyacetyl)piperazin-1-yl]propyl]quinazolin-4-one
CID 42714912
5-benzyl-3-fluoro-6-[1-(4-methylpiperazin-1-yl)propyl]-2H-pyrazolo[3,4-d]pyrimidin-4-one
CID 10150545
N-(3-aminopropyl)-N-[(1R)-1-(3-benzyl-4-oxothieno[2,3-d]pyrimidin-2-yl)propyl]-4-methylbenzamide
CID 54756913
3-benzyl-2-[1-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]propyl]quinazolin-4-one
CID 42714917
6-benzyl-2-chloro-5-(1-piperazin-1-ylpropyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-one
CID 10194350
3-ethyl-2-[1-[4-(3-phenylpropanoyl)piperazin-1-yl]propyl]quinazolin-4-one
CID 42714780

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(3-benzyl-4-oxothieno[2,3-d]pyrimidin-2-yl)propyl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-[1-(3-benzyl-4-oxothieno[2,3-d]pyrimidin-2-yl)propyl]piperazin-1-yl]acetic acid (CID 10216586) is 2-[4-[1-(3-benzyl-4-oxothieno[2,3-d]pyrimidin-2-yl)propyl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[1-(3-benzyl-4-oxothieno[2,3-d]pyrimidin-2-yl)propyl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[1-(3-benzyl-4-oxothieno[2,3-d]pyrimidin-2-yl)propyl]piperazin-1-yl]acetic acid is CCC(c1nc2sccc2c(=O)n1Cc1ccccc1)N1CCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4-[1-(3-benzyl-4-oxothieno[2,3-d]pyrimidin-2-yl)propyl]piperazin-1-yl]acetic acid?
The InChIKey is PUTYLIGMWHZWHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3S/c1-2-18(25-11-9-24(10-12-25)15-19(27)28)20-23-21-17(8-13-30-21)22(29)26(20)14-16-6-4-3-5-7-16/h3-8,13,18H,2,9-12,14-15H2,1H3,(H,27,28).
What are the key properties of 2-[4-[1-(3-benzyl-4-oxothieno[2,3-d]pyrimidin-2-yl)propyl]piperazin-1-yl]acetic acid?
2-[4-[1-(3-benzyl-4-oxothieno[2,3-d]pyrimidin-2-yl)propyl]piperazin-1-yl]acetic acid has a molecular weight of 426.54 g/mol, XLogP of 2.66, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(3-benzyl-4-oxothieno[2,3-d]pyrimidin-2-yl)propyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 10216586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).