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

C18H23N3O2S — CID 17433348

IUPACmethyl 1-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidine-3-carboxylate
SMILESCOC(=O)C1CCCN(c2nc(C)nc3sc4c(c23)CCCC4)C1
InChIInChI=1S/C18H23N3O2S/c1-11-19-16(21-9-5-6-12(10-21)18(22)23-2)15-13-7-3-4-8-14(13)24-17(15)20-11/h12H,3-10H2,1-2H3
InChIKeyRMGCDCFNQZOJAR-UHFFFAOYSA-N
MW345.47 g/mol
LogP3.27
Rot. Bonds2

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

methyl 1-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidine-3-carboxylate (PubChem CID 17433348) has the molecular formula C18H23N3O2S and a molecular weight of 345.47 g/mol. Its IUPAC name is methyl 1-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidine-3-carboxylate
PubChem CID17433348
Molecular FormulaC18H23N3O2S
Molecular Weight345.47 g/mol
Exact Mass345.15
IUPAC Namemethyl 1-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidine-3-carboxylate
SMILESCOC(=O)C1CCCN(c2nc(C)nc3sc4c(c23)CCCC4)C1
InChIInChI=1S/C18H23N3O2S/c1-11-19-16(21-9-5-6-12(10-21)18(22)23-2)15-13-7-3-4-8-14(13)24-17(15)20-11/h12H,3-10H2,1-2H3
InChIKeyRMGCDCFNQZOJAR-UHFFFAOYSA-N
XLogP3.27
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

(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
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
methyl (3R)-1-(2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-3-carboxylate
CID 133484605
2-methyl-4-pyrrolidin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 700882
ethyl 1-(2-benzyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidine-3-carboxylate
CID 5048246
1-(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperidine-4-carboxamide
CID 9282408
1-[4-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone
CID 858953
1,1,3-trimethyl-3-[1-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]urea
CID 166603690
2-[1-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]propan-2-ol
CID 172900922
methyl 4-(3-carbamoylpiperidin-1-yl)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 47005276
(3R)-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidine-3-carboxylic acid
CID 2509943
ethyl (3S)-1-(2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-3-carboxylate
CID 133492847

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidine-3-carboxylate?
The IUPAC name of methyl 1-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidine-3-carboxylate (CID 17433348) is methyl 1-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidine-3-carboxylate.
What is the SMILES notation for methyl 1-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidine-3-carboxylate?
The canonical SMILES for methyl 1-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidine-3-carboxylate is COC(=O)C1CCCN(c2nc(C)nc3sc4c(c23)CCCC4)C1.
What is the InChIKey of methyl 1-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidine-3-carboxylate?
The InChIKey is RMGCDCFNQZOJAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2S/c1-11-19-16(21-9-5-6-12(10-21)18(22)23-2)15-13-7-3-4-8-14(13)24-17(15)20-11/h12H,3-10H2,1-2H3.
What are the key properties of methyl 1-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidine-3-carboxylate?
methyl 1-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidine-3-carboxylate has a molecular weight of 345.47 g/mol, XLogP of 3.27, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidine-3-carboxylate is sourced from PubChem (CID 17433348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).