1-(3-benzyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)piperidine-4-carboxylic acid

C21H21N3O4S — CID 110498083

IUPAC1-(3-benzyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)piperidine-4-carboxylic acid
SMILESCc1c(C(=O)N2CCC(C(=O)O)CC2)sc2ncn(Cc3ccccc3)c(=O)c12
InChIInChI=1S/C21H21N3O4S/c1-13-16-18(22-12-24(19(16)25)11-14-5-3-2-4-6-14)29-17(13)20(26)23-9-7-15(8-10-23)21(27)28/h2-6,12,15H,7-11H2,1H3,(H,27,28)
InChIKeyUMSZKKKXFQXEJR-UHFFFAOYSA-N
MW411.48 g/mol
LogP2.75
Rot. Bonds4

About 1-(3-benzyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)piperidine-4-carboxylic acid

1-(3-benzyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)piperidine-4-carboxylic acid (PubChem CID 110498083) has the molecular formula C21H21N3O4S and a molecular weight of 411.48 g/mol. Its IUPAC name is 1-(3-benzyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(3-benzyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)piperidine-4-carboxylic acid
PubChem CID110498083
Molecular FormulaC21H21N3O4S
Molecular Weight411.48 g/mol
Exact Mass411.13
IUPAC Name1-(3-benzyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)piperidine-4-carboxylic acid
SMILESCc1c(C(=O)N2CCC(C(=O)O)CC2)sc2ncn(Cc3ccccc3)c(=O)c12
InChIInChI=1S/C21H21N3O4S/c1-13-16-18(22-12-24(19(16)25)11-14-5-3-2-4-6-14)29-17(13)20(26)23-9-7-15(8-10-23)21(27)28/h2-6,12,15H,7-11H2,1H3,(H,27,28)
InChIKeyUMSZKKKXFQXEJR-UHFFFAOYSA-N
XLogP2.75
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-[3-[(3-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl]piperidine-4-carboxylate
CID 20969166
3-benzyl-N-cycloheptyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 110496514
3-benzyl-N-(1-benzylpiperidin-4-yl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 110496579
6-(4-benzylpiperidine-1-carbonyl)-3,5-dimethylthieno[2,3-d]pyrimidin-4-one
CID 23825059
6-(azepane-1-carbonyl)-3-[(2-fluorophenyl)methyl]-5-methylthieno[2,3-d]pyrimidin-4-one
CID 5159967
3-benzyl-6-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)-5-methylthieno[2,3-d]pyrimidin-4-one
CID 110499708
3-[(2-chlorophenyl)methyl]-6-[4-(2-fluorophenyl)piperazine-1-carbonyl]-5-methylthieno[2,3-d]pyrimidin-4-one
CID 23996004
3-benzyl-N-ethyl-5-methyl-4-oxo-N-phenylthieno[2,3-d]pyrimidine-6-carboxamide
CID 110498125
3-benzyl-N-butan-2-yl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 110496488
3-[(3-fluorophenyl)methyl]-5-methyl-6-(4-propylpiperazine-1-carbonyl)thieno[2,3-d]pyrimidin-4-one
CID 23989927
3-benzyl-N-[(4-chlorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 110496565
3-benzyl-5-methyl-4-oxo-N,N-bis(prop-2-enyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 110498106

Frequently Asked Questions

What is the IUPAC name of 1-(3-benzyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)piperidine-4-carboxylic acid?
The IUPAC name of 1-(3-benzyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)piperidine-4-carboxylic acid (CID 110498083) is 1-(3-benzyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)piperidine-4-carboxylic acid.
What is the SMILES notation for 1-(3-benzyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)piperidine-4-carboxylic acid?
The canonical SMILES for 1-(3-benzyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)piperidine-4-carboxylic acid is Cc1c(C(=O)N2CCC(C(=O)O)CC2)sc2ncn(Cc3ccccc3)c(=O)c12.
What is the InChIKey of 1-(3-benzyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)piperidine-4-carboxylic acid?
The InChIKey is UMSZKKKXFQXEJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4S/c1-13-16-18(22-12-24(19(16)25)11-14-5-3-2-4-6-14)29-17(13)20(26)23-9-7-15(8-10-23)21(27)28/h2-6,12,15H,7-11H2,1H3,(H,27,28).
What are the key properties of 1-(3-benzyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)piperidine-4-carboxylic acid?
1-(3-benzyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)piperidine-4-carboxylic acid has a molecular weight of 411.48 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-benzyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 110498083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).