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

C22H28N6O2S — CID 134158151

IUPACethyl 4-[2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2nc(-n3nc(C)cc3C)nc3sc4c(c23)CCCC4)CC1
InChIInChI=1S/C22H28N6O2S/c1-4-30-22(29)27-11-9-26(10-12-27)19-18-16-7-5-6-8-17(16)31-20(18)24-21(23-19)28-15(3)13-14(2)25-28/h13H,4-12H2,1-3H3
InChIKeyPRGJMEQOXRSTFE-UHFFFAOYSA-N
MW440.57 g/mol
LogP3.65
Rot. Bonds3

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

ethyl 4-[2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 134158151) has the molecular formula C22H28N6O2S and a molecular weight of 440.57 g/mol. Its IUPAC name is ethyl 4-[2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate
PubChem CID134158151
Molecular FormulaC22H28N6O2S
Molecular Weight440.57 g/mol
Exact Mass440.20
IUPAC Nameethyl 4-[2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2nc(-n3nc(C)cc3C)nc3sc4c(c23)CCCC4)CC1
InChIInChI=1S/C22H28N6O2S/c1-4-30-22(29)27-11-9-26(10-12-27)19-18-16-7-5-6-8-17(16)31-20(18)24-21(23-19)28-15(3)13-14(2)25-28/h13H,4-12H2,1-3H3
InChIKeyPRGJMEQOXRSTFE-UHFFFAOYSA-N
XLogP3.65
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Related Compounds

1-[2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperidin-3-ol
CID 134158125
2-(3,5-dimethylpyrazol-1-yl)-N,N-diethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 3536363
1-[4-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone
CID 858953
(2R)-2-[[2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]butan-1-ol
CID 35572316
4-[2-(3,5-dimethylpyrazol-1-yl)-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]morpholine
CID 42648027
cyclopropyl-[4-(2-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone
CID 23903826
2-[[2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]ethyl-dimethylazanium
CID 7730867
2-(3,5-dimethylpyrazol-1-yl)-N-(3-methoxypropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 3273030
4-[2-[[2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]ethyl]morpholine
CID 3852045
1-[4-(5-butyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)piperazin-1-yl]butan-1-one
CID 42803411
ethyl 1-amino-5-(3,5-dimethylpyrazol-1-yl)-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxylate
CID 51039335
N-benzyl-4-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide
CID 1468079

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate (CID 134158151) is ethyl 4-[2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2nc(-n3nc(C)cc3C)nc3sc4c(c23)CCCC4)CC1.
What is the InChIKey of ethyl 4-[2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The InChIKey is PRGJMEQOXRSTFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O2S/c1-4-30-22(29)27-11-9-26(10-12-27)19-18-16-7-5-6-8-17(16)31-20(18)24-21(23-19)28-15(3)13-14(2)25-28/h13H,4-12H2,1-3H3.
What are the key properties of ethyl 4-[2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate?
ethyl 4-[2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 440.57 g/mol, XLogP of 3.65, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 134158151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).