4-ethoxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine

C12H14N2OS — CID 2815049

IUPAC4-ethoxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESCCOc1ncnc2sc3c(c12)CCCC3
InChIInChI=1S/C12H14N2OS/c1-2-15-11-10-8-5-3-4-6-9(8)16-12(10)14-7-13-11/h7H,2-6H2,1H3
InChIKeyWZUOYNVFYMFJPS-UHFFFAOYSA-N
MW234.32 g/mol
LogP2.97
Rot. Bonds2

About 4-ethoxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine

4-ethoxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (PubChem CID 2815049) has the molecular formula C12H14N2OS and a molecular weight of 234.32 g/mol. Its IUPAC name is 4-ethoxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-ethoxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
PubChem CID2815049
Molecular FormulaC12H14N2OS
Molecular Weight234.32 g/mol
Exact Mass234.08
IUPAC Name4-ethoxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESCCOc1ncnc2sc3c(c12)CCCC3
InChIInChI=1S/C12H14N2OS/c1-2-15-11-10-8-5-3-4-6-9(8)16-12(10)14-7-13-11/h7H,2-6H2,1H3
InChIKeyWZUOYNVFYMFJPS-UHFFFAOYSA-N
XLogP2.97
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The IUPAC name of 4-ethoxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (CID 2815049) is 4-ethoxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-ethoxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The canonical SMILES for 4-ethoxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is CCOc1ncnc2sc3c(c12)CCCC3.
What is the InChIKey of 4-ethoxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The InChIKey is WZUOYNVFYMFJPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2OS/c1-2-15-11-10-8-5-3-4-6-9(8)16-12(10)14-7-13-11/h7H,2-6H2,1H3.
What are the key properties of 4-ethoxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
4-ethoxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine has a molecular weight of 234.32 g/mol, XLogP of 2.97, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is sourced from PubChem (CID 2815049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).