(2R,6R)-4-[2-[(4-bromophenyl)sulfanylmethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-2,6-dimethylmorpholine

C23H26BrN3OS2 — CID 2106349

About (2R,6R)-4-[2-[(4-bromophenyl)sulfanylmethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-2,6-dimethylmorpholine

(2R,6R)-4-[2-[(4-bromophenyl)sulfanylmethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-2,6-dimethylmorpholine (PubChem CID 2106349) has the molecular formula C23H26BrN3OS2 and a molecular weight of 504.52 g/mol. Its IUPAC name is (2R,6R)-4-[2-[(4-bromophenyl)sulfanylmethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-2,6-dimethylmorpholine.

Molecular Properties

• Compound Name: (2R,6R)-4-[2-[(4-bromophenyl)sulfanylmethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-2,6-dimethylmorpholine
• PubChem CID: 2106349
• Molecular Formula: C23H26BrN3OS2
• Molecular Weight: 504.52 g/mol
• Exact Mass: 503.07
• IUPAC Name: (2R,6R)-4-[2-[(4-bromophenyl)sulfanylmethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-2,6-dimethylmorpholine
• SMILES: C[C@@H]1CN(c2nc(CSc3ccc(Br)cc3)nc3sc4c(c23)CCCC4)C[C@@H](C)O1
• InChI: InChI=1S/C23H26BrN3OS2/c1-14-11-27(12-15(2)28-14)22-21-18-5-3-4-6-19(18)30-23(21)26-20(25-22)13-29-17-9-7-16(24)8-10-17/h7-10,14-15H,3-6,11-13H2,1-2H3/t14-,15-/m1/s1
• InChIKey: CYLLDBTUDLHYQD-HUUCEWRRSA-N
• XLogP: 6.24
• TPSA: 38.25 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.52
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R,6R)-4-[2-[(4-bromophenyl)sulfanylmethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-2,6-dimethylmorpholine?

The IUPAC name of (2R,6R)-4-[2-[(4-bromophenyl)sulfanylmethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-2,6-dimethylmorpholine (CID 2106349) is (2R,6R)-4-[2-[(4-bromophenyl)sulfanylmethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-2,6-dimethylmorpholine.

What is the SMILES notation for (2R,6R)-4-[2-[(4-bromophenyl)sulfanylmethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-2,6-dimethylmorpholine?

The canonical SMILES for (2R,6R)-4-[2-[(4-bromophenyl)sulfanylmethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-2,6-dimethylmorpholine is C[C@@H]1CN(c2nc(CSc3ccc(Br)cc3)nc3sc4c(c23)CCCC4)C[C@@H](C)O1.

What is the InChIKey of (2R,6R)-4-[2-[(4-bromophenyl)sulfanylmethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-2,6-dimethylmorpholine?

The InChIKey is CYLLDBTUDLHYQD-HUUCEWRRSA-N. The full InChI is InChI=1S/C23H26BrN3OS2/c1-14-11-27(12-15(2)28-14)22-21-18-5-3-4-6-19(18)30-23(21)26-20(25-22)13-29-17-9-7-16(24)8-10-17/h7-10,14-15H,3-6,11-13H2,1-2H3/t14-,15-/m1/s1.

What are the key properties of (2R,6R)-4-[2-[(4-bromophenyl)sulfanylmethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-2,6-dimethylmorpholine?

(2R,6R)-4-[2-[(4-bromophenyl)sulfanylmethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-2,6-dimethylmorpholine has a molecular weight of 504.52 g/mol, XLogP of 6.24, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,6R)-4-[2-[(4-bromophenyl)sulfanylmethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-2,6-dimethylmorpholine is sourced from PubChem (CID 2106349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).