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

C16H21N3OS — CID 3000111

IUPAC4-(7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)morpholine
SMILESCCC1CCc2c(sc3ncnc(N4CCOCC4)c23)C1
InChIInChI=1S/C16H21N3OS/c1-2-11-3-4-12-13(9-11)21-16-14(12)15(17-10-18-16)19-5-7-20-8-6-19/h10-11H,2-9H2,1H3
InChIKeyMSZAPHJCGPPFDW-UHFFFAOYSA-N
MW303.43 g/mol
LogP3.04
Rot. Bonds2

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

4-(7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)morpholine (PubChem CID 3000111) has the molecular formula C16H21N3OS and a molecular weight of 303.43 g/mol. Its IUPAC name is 4-(7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)morpholine.

Molecular Properties

Compound Name4-(7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)morpholine
PubChem CID3000111
Molecular FormulaC16H21N3OS
Molecular Weight303.43 g/mol
Exact Mass303.14
IUPAC Name4-(7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)morpholine
SMILESCCC1CCc2c(sc3ncnc(N4CCOCC4)c23)C1
InChIInChI=1S/C16H21N3OS/c1-2-11-3-4-12-13(9-11)21-16-14(12)15(17-10-18-16)19-5-7-20-8-6-19/h10-11H,2-9H2,1H3
InChIKeyMSZAPHJCGPPFDW-UHFFFAOYSA-N
XLogP3.04
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)morpholine?
The IUPAC name of 4-(7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)morpholine (CID 3000111) is 4-(7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)morpholine.
What is the SMILES notation for 4-(7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)morpholine?
The canonical SMILES for 4-(7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)morpholine is CCC1CCc2c(sc3ncnc(N4CCOCC4)c23)C1.
What is the InChIKey of 4-(7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)morpholine?
The InChIKey is MSZAPHJCGPPFDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS/c1-2-11-3-4-12-13(9-11)21-16-14(12)15(17-10-18-16)19-5-7-20-8-6-19/h10-11H,2-9H2,1H3.
What are the key properties of 4-(7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)morpholine?
4-(7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)morpholine has a molecular weight of 303.43 g/mol, XLogP of 3.04, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)morpholine is sourced from PubChem (CID 3000111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).