(7R)-4-[(4-fluorophenyl)methoxy]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine

C18H17FN2OS — CID 2103006

IUPAC(7R)-4-[(4-fluorophenyl)methoxy]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESC[C@@H]1CCc2c(sc3ncnc(OCc4ccc(F)cc4)c23)C1
InChIInChI=1S/C18H17FN2OS/c1-11-2-7-14-15(8-11)23-18-16(14)17(20-10-21-18)22-9-12-3-5-13(19)6-4-12/h3-6,10-11H,2,7-9H2,1H3/t11-/m1/s1
InChIKeyXKTYNLFXXMDHAM-LLVKDONJSA-N
MW328.41 g/mol
LogP4.53
Rot. Bonds3

About (7R)-4-[(4-fluorophenyl)methoxy]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine

(7R)-4-[(4-fluorophenyl)methoxy]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (PubChem CID 2103006) has the molecular formula C18H17FN2OS and a molecular weight of 328.41 g/mol. Its IUPAC name is (7R)-4-[(4-fluorophenyl)methoxy]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name(7R)-4-[(4-fluorophenyl)methoxy]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
PubChem CID2103006
Molecular FormulaC18H17FN2OS
Molecular Weight328.41 g/mol
Exact Mass328.10
IUPAC Name(7R)-4-[(4-fluorophenyl)methoxy]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESC[C@@H]1CCc2c(sc3ncnc(OCc4ccc(F)cc4)c23)C1
InChIInChI=1S/C18H17FN2OS/c1-11-2-7-14-15(8-11)23-18-16(14)17(20-10-21-18)22-9-12-3-5-13(19)6-4-12/h3-6,10-11H,2,7-9H2,1H3/t11-/m1/s1
InChIKeyXKTYNLFXXMDHAM-LLVKDONJSA-N
XLogP4.53
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (7R)-4-[(4-fluorophenyl)methoxy]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine with MolForge

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Related Compounds

N-[2-(4-fluorophenyl)ethyl]-2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]acetamide
CID 7907556
(7S)-7-methyl-4-[(3-nitrophenyl)methoxy]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 7999643
1-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]propan-2-one
CID 2484105
(7R)-4-[4-(2-methoxyethyl)phenoxy]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 9112340
methyl 2-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]acetate
CID 2484097
(7R)-3-[(4-fluorophenyl)methyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 731255
1-(5-chlorothiophen-2-yl)-2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]ethanone
CID 2428317
(7S)-4-[5-(4-fluorophenyl)tetrazol-2-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 8891293
(7S)-7-methyl-N-[(4-methylphenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 2445190
(7R)-3-[2-(4-fluorophenoxy)ethyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7629716
7-methyl-4-(4-nitrophenoxy)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 75412790
methyl 4-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]benzoate
CID 2686554

Frequently Asked Questions

What is the IUPAC name of (7R)-4-[(4-fluorophenyl)methoxy]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The IUPAC name of (7R)-4-[(4-fluorophenyl)methoxy]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (CID 2103006) is (7R)-4-[(4-fluorophenyl)methoxy]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.
What is the SMILES notation for (7R)-4-[(4-fluorophenyl)methoxy]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The canonical SMILES for (7R)-4-[(4-fluorophenyl)methoxy]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is C[C@@H]1CCc2c(sc3ncnc(OCc4ccc(F)cc4)c23)C1.
What is the InChIKey of (7R)-4-[(4-fluorophenyl)methoxy]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The InChIKey is XKTYNLFXXMDHAM-LLVKDONJSA-N. The full InChI is InChI=1S/C18H17FN2OS/c1-11-2-7-14-15(8-11)23-18-16(14)17(20-10-21-18)22-9-12-3-5-13(19)6-4-12/h3-6,10-11H,2,7-9H2,1H3/t11-/m1/s1.
What are the key properties of (7R)-4-[(4-fluorophenyl)methoxy]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
(7R)-4-[(4-fluorophenyl)methoxy]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine has a molecular weight of 328.41 g/mol, XLogP of 4.53, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-4-[(4-fluorophenyl)methoxy]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is sourced from PubChem (CID 2103006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).