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

C23H27N5O2S — CID 46797966

IUPACethyl 4-(7-methyl-2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2nc(-c3cccnc3)nc3sc4c(c23)CCC(C)C4)CC1
InChIInChI=1S/C23H27N5O2S/c1-3-30-23(29)28-11-9-27(10-12-28)21-19-17-7-6-15(2)13-18(17)31-22(19)26-20(25-21)16-5-4-8-24-14-16/h4-5,8,14-15H,3,6-7,9-13H2,1-2H3
InChIKeyPYAPFELCSHEGKK-UHFFFAOYSA-N
MW437.57 g/mol
LogP4.16
Rot. Bonds3

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

ethyl 4-(7-methyl-2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxylate (PubChem CID 46797966) has the molecular formula C23H27N5O2S and a molecular weight of 437.57 g/mol. Its IUPAC name is ethyl 4-(7-methyl-2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(7-methyl-2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxylate
PubChem CID46797966
Molecular FormulaC23H27N5O2S
Molecular Weight437.57 g/mol
Exact Mass437.19
IUPAC Nameethyl 4-(7-methyl-2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2nc(-c3cccnc3)nc3sc4c(c23)CCC(C)C4)CC1
InChIInChI=1S/C23H27N5O2S/c1-3-30-23(29)28-11-9-27(10-12-28)21-19-17-7-6-15(2)13-18(17)31-22(19)26-20(25-21)16-5-4-8-24-14-16/h4-5,8,14-15H,3,6-7,9-13H2,1-2H3
InChIKeyPYAPFELCSHEGKK-UHFFFAOYSA-N
XLogP4.16
TPSA71.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 4-(7-methyl-2-pyridin-3-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

[4-[(7S)-7-methyl-2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-morpholin-4-ylmethanone
CID 41023542
4-[4-(2-fluorophenyl)piperazin-1-yl]-7-methyl-2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 42909662
ethyl 4-(2-pyridin-3-ylquinazolin-4-yl)piperazine-1-carboxylate
CID 4880874
N-tert-butyl-2-[[(7S)-7-methyl-2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]acetamide
CID 9024985
ethyl 3-methyl-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)pyrrolidine-3-carboxylate
CID 133387229
cyclopropyl-[4-(2-ethyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone
CID 3192990
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
[4-[(7R)-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 1466567
ethyl 4-[4-[(7R)-2-[(2S)-butan-2-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-4-oxobutanoate
CID 93118049
1-[4-[(7R)-7-methyl-2-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 93118064
2-chloro-1-[4-[(7S)-2-ethyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 1466508
[4-[(7S)-7-tert-butyl-2-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-pyridin-3-ylmethanone
CID 1466552

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(7-methyl-2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxylate?
The IUPAC name of ethyl 4-(7-methyl-2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxylate (CID 46797966) is ethyl 4-(7-methyl-2-pyridin-3-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-(7-methyl-2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-(7-methyl-2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxylate is CCOC(=O)N1CCN(c2nc(-c3cccnc3)nc3sc4c(c23)CCC(C)C4)CC1.
What is the InChIKey of ethyl 4-(7-methyl-2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxylate?
The InChIKey is PYAPFELCSHEGKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O2S/c1-3-30-23(29)28-11-9-27(10-12-28)21-19-17-7-6-15(2)13-18(17)31-22(19)26-20(25-21)16-5-4-8-24-14-16/h4-5,8,14-15H,3,6-7,9-13H2,1-2H3.
What are the key properties of ethyl 4-(7-methyl-2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxylate?
ethyl 4-(7-methyl-2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxylate has a molecular weight of 437.57 g/mol, XLogP of 4.16, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(7-methyl-2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxylate is sourced from PubChem (CID 46797966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).