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

C16H17N5O2S — CID 722374

IUPACethyl 5-amino-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ncnc3sc4c(c23)CCCC4)c1N
InChIInChI=1S/C16H17N5O2S/c1-2-23-16(22)10-7-20-21(13(10)17)14-12-9-5-3-4-6-11(9)24-15(12)19-8-18-14/h7-8H,2-6,17H2,1H3
InChIKeyPMNXANDYYIYVSN-UHFFFAOYSA-N
MW343.41 g/mol
LogP2.51
Rot. Bonds3

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

ethyl 5-amino-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyrazole-4-carboxylate (PubChem CID 722374) has the molecular formula C16H17N5O2S and a molecular weight of 343.41 g/mol. Its IUPAC name is ethyl 5-amino-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyrazole-4-carboxylate
PubChem CID722374
Molecular FormulaC16H17N5O2S
Molecular Weight343.41 g/mol
Exact Mass343.11
IUPAC Nameethyl 5-amino-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ncnc3sc4c(c23)CCCC4)c1N
InChIInChI=1S/C16H17N5O2S/c1-2-23-16(22)10-7-20-21(13(10)17)14-12-9-5-3-4-6-11(9)24-15(12)19-8-18-14/h7-8H,2-6,17H2,1H3
InChIKeyPMNXANDYYIYVSN-UHFFFAOYSA-N
XLogP2.51
TPSA95.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-amino-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyrazole-4-carboxylate (CID 722374) is ethyl 5-amino-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-amino-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-amino-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ncnc3sc4c(c23)CCCC4)c1N.
What is the InChIKey of ethyl 5-amino-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyrazole-4-carboxylate?
The InChIKey is PMNXANDYYIYVSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O2S/c1-2-23-16(22)10-7-20-21(13(10)17)14-12-9-5-3-4-6-11(9)24-15(12)19-8-18-14/h7-8H,2-6,17H2,1H3.
What are the key properties of ethyl 5-amino-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyrazole-4-carboxylate?
ethyl 5-amino-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyrazole-4-carboxylate has a molecular weight of 343.41 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyrazole-4-carboxylate is sourced from PubChem (CID 722374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).