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

C21H23N5O2S — CID 133326550

IUPACmethyl (3S)-1-(2-pyrazin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidine-3-carboxylate
SMILESCOC(=O)[C@H]1CCCN(c2nc(-c3cnccn3)nc3sc4c(c23)CCCC4)C1
InChIInChI=1S/C21H23N5O2S/c1-28-21(27)13-5-4-10-26(12-13)19-17-14-6-2-3-7-16(14)29-20(17)25-18(24-19)15-11-22-8-9-23-15/h8-9,11,13H,2-7,10,12H2,1H3/t13-/m0/s1
InChIKeyFHQCBAXPLHEZEV-ZDUSSCGKSA-N
MW409.52 g/mol
LogP3.42
Rot. Bonds3

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

methyl (3S)-1-(2-pyrazin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidine-3-carboxylate (PubChem CID 133326550) has the molecular formula C21H23N5O2S and a molecular weight of 409.52 g/mol. Its IUPAC name is methyl (3S)-1-(2-pyrazin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-1-(2-pyrazin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidine-3-carboxylate
PubChem CID133326550
Molecular FormulaC21H23N5O2S
Molecular Weight409.52 g/mol
Exact Mass409.16
IUPAC Namemethyl (3S)-1-(2-pyrazin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidine-3-carboxylate
SMILESCOC(=O)[C@H]1CCCN(c2nc(-c3cnccn3)nc3sc4c(c23)CCCC4)C1
InChIInChI=1S/C21H23N5O2S/c1-28-21(27)13-5-4-10-26(12-13)19-17-14-6-2-3-7-16(14)29-20(17)25-18(24-19)15-11-22-8-9-23-15/h8-9,11,13H,2-7,10,12H2,1H3/t13-/m0/s1
InChIKeyFHQCBAXPLHEZEV-ZDUSSCGKSA-N
XLogP3.42
TPSA81.10 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.52
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Related Compounds

1-(2-pyrazin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-3-ol
CID 48930494
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-benzyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidine-3-carboxylate
CID 5048246
(3R)-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidine-3-carboxylic acid
CID 2509943
(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
N-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]-2-pyrazin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 133330009
(2S,5R)-2,5-dimethyl-4-(2-pyrazin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)morpholine
CID 100665251
methyl (3R)-1-(2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-3-carboxylate
CID 133484605
(2S)-3-methyl-2-[(2-pyrazin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]butanoic acid
CID 122049621
2-[1-(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperidin-3-yl]acetamide
CID 133356003
methyl 1-(3-chloro-4-pyridinyl)piperidine-3-carboxylate
CID 115538455
cyclopropyl-[4-(2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone
CID 1434935

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-1-(2-pyrazin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidine-3-carboxylate?
The IUPAC name of 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) is methyl (3S)-1-(2-pyrazin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidine-3-carboxylate.
What is the SMILES notation for methyl (3S)-1-(2-pyrazin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidine-3-carboxylate?
The canonical SMILES for methyl (3S)-1-(2-pyrazin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidine-3-carboxylate is COC(=O)[C@H]1CCCN(c2nc(-c3cnccn3)nc3sc4c(c23)CCCC4)C1.
What is the InChIKey of methyl (3S)-1-(2-pyrazin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidine-3-carboxylate?
The InChIKey is FHQCBAXPLHEZEV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H23N5O2S/c1-28-21(27)13-5-4-10-26(12-13)19-17-14-6-2-3-7-16(14)29-20(17)25-18(24-19)15-11-22-8-9-23-15/h8-9,11,13H,2-7,10,12H2,1H3/t13-/m0/s1.
What are the key properties of methyl (3S)-1-(2-pyrazin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidine-3-carboxylate?
methyl (3S)-1-(2-pyrazin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidine-3-carboxylate has a molecular weight of 409.52 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-1-(2-pyrazin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidine-3-carboxylate is sourced from PubChem (CID 133326550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).