ethyl 1-[3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoyl]piperidine-4-carboxylate

C24H27N3O4S — CID 27555421

IUPACethyl 1-[3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CCn2cnc3scc(-c4ccc(C)cc4)c3c2=O)CC1
InChIInChI=1S/C24H27N3O4S/c1-3-31-24(30)18-8-11-26(12-9-18)20(28)10-13-27-15-25-22-21(23(27)29)19(14-32-22)17-6-4-16(2)5-7-17/h4-7,14-15,18H,3,8-13H2,1-2H3
InChIKeyPTNSQICWKHUGRC-UHFFFAOYSA-N
MW453.56 g/mol
LogP3.63
Rot. Bonds6

About ethyl 1-[3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoyl]piperidine-4-carboxylate

ethyl 1-[3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoyl]piperidine-4-carboxylate (PubChem CID 27555421) has the molecular formula C24H27N3O4S and a molecular weight of 453.56 g/mol. Its IUPAC name is ethyl 1-[3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoyl]piperidine-4-carboxylate
PubChem CID27555421
Molecular FormulaC24H27N3O4S
Molecular Weight453.56 g/mol
Exact Mass453.17
IUPAC Nameethyl 1-[3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CCn2cnc3scc(-c4ccc(C)cc4)c3c2=O)CC1
InChIInChI=1S/C24H27N3O4S/c1-3-31-24(30)18-8-11-26(12-9-18)20(28)10-13-27-15-25-22-21(23(27)29)19(14-32-22)17-6-4-16(2)5-7-17/h4-7,14-15,18H,3,8-13H2,1-2H3
InChIKeyPTNSQICWKHUGRC-UHFFFAOYSA-N
XLogP3.63
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.56
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 1-[3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoyl]piperidine-4-carboxylate with MolForge

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Related Compounds

ethyl 1-[3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoyl]piperidine-3-carboxylate
CID 42925892
3-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one
CID 134016515
5-(4-methylphenyl)-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one
CID 46662088
3-[3-(2,6-dimethylmorpholin-4-yl)-3-oxopropyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one
CID 46522984
3-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one
CID 27007635
5-(4-methylphenyl)-3-[3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one
CID 25398524
3-[3-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-3-oxopropyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one
CID 166195619
N-methyl-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 51274519
N-ethyl-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 17452209
N-cycloheptyl-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 27646902
5-(4-methylphenyl)-3-propylthieno[2,3-d]pyrimidin-4-one
CID 709146
ethyl 1-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]piperidine-4-carboxylate
CID 9280165

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoyl]piperidine-4-carboxylate (CID 27555421) is ethyl 1-[3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)CCn2cnc3scc(-c4ccc(C)cc4)c3c2=O)CC1.
What is the InChIKey of ethyl 1-[3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoyl]piperidine-4-carboxylate?
The InChIKey is PTNSQICWKHUGRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O4S/c1-3-31-24(30)18-8-11-26(12-9-18)20(28)10-13-27-15-25-22-21(23(27)29)19(14-32-22)17-6-4-16(2)5-7-17/h4-7,14-15,18H,3,8-13H2,1-2H3.
What are the key properties of ethyl 1-[3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoyl]piperidine-4-carboxylate?
ethyl 1-[3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoyl]piperidine-4-carboxylate has a molecular weight of 453.56 g/mol, XLogP of 3.63, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoyl]piperidine-4-carboxylate is sourced from PubChem (CID 27555421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).