ethyl 1-(2-benzyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidine-3-carboxylate

C25H29N3O2S — CID 5048246

IUPACethyl 1-(2-benzyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(c2nc(Cc3ccccc3)nc3sc4c(c23)CCCC4)C1
InChIInChI=1S/C25H29N3O2S/c1-2-30-25(29)18-11-8-14-28(16-18)23-22-19-12-6-7-13-20(19)31-24(22)27-21(26-23)15-17-9-4-3-5-10-17/h3-5,9-10,18H,2,6-8,11-16H2,1H3
InChIKeyATFGLNAXUMJONC-UHFFFAOYSA-N
MW435.59 g/mol
LogP4.94
Rot. Bonds5

About ethyl 1-(2-benzyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidine-3-carboxylate

ethyl 1-(2-benzyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidine-3-carboxylate (PubChem CID 5048246) has the molecular formula C25H29N3O2S and a molecular weight of 435.59 g/mol. Its IUPAC name is ethyl 1-(2-benzyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-benzyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidine-3-carboxylate
PubChem CID5048246
Molecular FormulaC25H29N3O2S
Molecular Weight435.59 g/mol
Exact Mass435.20
IUPAC Nameethyl 1-(2-benzyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(c2nc(Cc3ccccc3)nc3sc4c(c23)CCCC4)C1
InChIInChI=1S/C25H29N3O2S/c1-2-30-25(29)18-11-8-14-28(16-18)23-22-19-12-6-7-13-20(19)31-24(22)27-21(26-23)15-17-9-4-3-5-10-17/h3-5,9-10,18H,2,6-8,11-16H2,1H3
InChIKeyATFGLNAXUMJONC-UHFFFAOYSA-N
XLogP4.94
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.59
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 1-(2-benzyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidine-3-carboxylate with MolForge

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Related Compounds

methyl 1-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidine-3-carboxylate
CID 17433348
ethyl 1-(2-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-3-carboxylate
CID 91965516
ethyl (3S)-1-[(7R)-7-methyl-2-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperidine-3-carboxylate
CID 93122809
4-(2-benzyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazine-1-carbaldehyde
CID 91965838
methyl (3S)-1-(2-pyrazin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidine-3-carboxylate
CID 133326550
(3S)-1-(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperidine-3-carboxylate
CID 2509834
ethyl (3S)-1-(2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-3-carboxylate
CID 133492847
ethyl 1-phthalazin-1-ylpiperidine-3-carboxylate
CID 60631772
10-benzyl-12-(4-benzylpiperazin-1-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
CID 46722373
ethyl (3S)-1-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)piperidine-3-carboxylate
CID 133472617
(3R)-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidine-3-carboxylic acid
CID 2509943
4-(4-benzhydrylpiperazin-1-yl)-2-benzyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 91965847

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-benzyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidine-3-carboxylate?
The IUPAC name of ethyl 1-(2-benzyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidine-3-carboxylate (CID 5048246) is ethyl 1-(2-benzyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-(2-benzyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-(2-benzyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidine-3-carboxylate is CCOC(=O)C1CCCN(c2nc(Cc3ccccc3)nc3sc4c(c23)CCCC4)C1.
What is the InChIKey of ethyl 1-(2-benzyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidine-3-carboxylate?
The InChIKey is ATFGLNAXUMJONC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O2S/c1-2-30-25(29)18-11-8-14-28(16-18)23-22-19-12-6-7-13-20(19)31-24(22)27-21(26-23)15-17-9-4-3-5-10-17/h3-5,9-10,18H,2,6-8,11-16H2,1H3.
What are the key properties of ethyl 1-(2-benzyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidine-3-carboxylate?
ethyl 1-(2-benzyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidine-3-carboxylate has a molecular weight of 435.59 g/mol, XLogP of 4.94, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-benzyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidine-3-carboxylate is sourced from PubChem (CID 5048246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).