(4-phenylmethoxyphenyl) 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate

C27H27N3O3S — CID 4840728

IUPAC(4-phenylmethoxyphenyl) 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate
SMILESCc1sc2ncnc(N3CCC(C(=O)Oc4ccc(OCc5ccccc5)cc4)CC3)c2c1C
InChIInChI=1S/C27H27N3O3S/c1-18-19(2)34-26-24(18)25(28-17-29-26)30-14-12-21(13-15-30)27(31)33-23-10-8-22(9-11-23)32-16-20-6-4-3-5-7-20/h3-11,17,21H,12-16H2,1-2H3
InChIKeyWVORDHOXORXNJT-UHFFFAOYSA-N
MW473.60 g/mol
LogP5.71
Rot. Bonds6

About (4-phenylmethoxyphenyl) 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate

(4-phenylmethoxyphenyl) 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate (PubChem CID 4840728) has the molecular formula C27H27N3O3S and a molecular weight of 473.60 g/mol. Its IUPAC name is (4-phenylmethoxyphenyl) 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate.

Molecular Properties

Compound Name(4-phenylmethoxyphenyl) 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate
PubChem CID4840728
Molecular FormulaC27H27N3O3S
Molecular Weight473.60 g/mol
Exact Mass473.18
IUPAC Name(4-phenylmethoxyphenyl) 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate
SMILESCc1sc2ncnc(N3CCC(C(=O)Oc4ccc(OCc5ccccc5)cc4)CC3)c2c1C
InChIInChI=1S/C27H27N3O3S/c1-18-19(2)34-26-24(18)25(28-17-29-26)30-14-12-21(13-15-30)27(31)33-23-10-8-22(9-11-23)32-16-20-6-4-3-5-7-20/h3-11,17,21H,12-16H2,1-2H3
InChIKeyWVORDHOXORXNJT-UHFFFAOYSA-N
XLogP5.71
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.60
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methylphenoxy)ethyl 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate
CID 7561335
N-benzyl-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 9268829
1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N'-[2-(4-methoxyphenoxy)acetyl]piperidine-4-carbohydrazide
CID 25162448
N'-[2-(4-bromophenoxy)acetyl]-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carbohydrazide
CID 24979393
1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-methyl-N-phenylpiperidine-4-carboxamide
CID 41466549
2-chloroprop-2-enyl 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate
CID 24523683
[2-(dimethylamino)-2-oxoethyl] 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate
CID 8606773
(2-oxo-2-pyrrolidin-1-ylethyl) 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate
CID 8606723
[1-(N-methylanilino)-1-oxopropan-2-yl] 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate
CID 55373494
[(3S)-2-oxooxolan-3-yl] 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate
CID 7561294
[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]methanone
CID 55395860
N-[2-(4-chlorophenoxy)ethyl]-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-methylpiperidine-4-carboxamide
CID 55375928

Frequently Asked Questions

What is the IUPAC name of (4-phenylmethoxyphenyl) 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate?
The IUPAC name of (4-phenylmethoxyphenyl) 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate (CID 4840728) is (4-phenylmethoxyphenyl) 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate.
What is the SMILES notation for (4-phenylmethoxyphenyl) 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate?
The canonical SMILES for (4-phenylmethoxyphenyl) 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate is Cc1sc2ncnc(N3CCC(C(=O)Oc4ccc(OCc5ccccc5)cc4)CC3)c2c1C.
What is the InChIKey of (4-phenylmethoxyphenyl) 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate?
The InChIKey is WVORDHOXORXNJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O3S/c1-18-19(2)34-26-24(18)25(28-17-29-26)30-14-12-21(13-15-30)27(31)33-23-10-8-22(9-11-23)32-16-20-6-4-3-5-7-20/h3-11,17,21H,12-16H2,1-2H3.
What are the key properties of (4-phenylmethoxyphenyl) 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate?
(4-phenylmethoxyphenyl) 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate has a molecular weight of 473.60 g/mol, XLogP of 5.71, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenylmethoxyphenyl) 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate is sourced from PubChem (CID 4840728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).