N-[2-(4-fluorophenyl)ethyl]-2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]acetamide

C21H22FN3O2S — CID 7907556

IUPACN-[2-(4-fluorophenyl)ethyl]-2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]acetamide
SMILESC[C@@H]1CCc2c(sc3ncnc(OCC(=O)NCCc4ccc(F)cc4)c23)C1
InChIInChI=1S/C21H22FN3O2S/c1-13-2-7-16-17(10-13)28-21-19(16)20(24-12-25-21)27-11-18(26)23-9-8-14-3-5-15(22)6-4-14/h3-6,12-13H,2,7-11H2,1H3,(H,23,26)/t13-/m1/s1
InChIKeyBVIHDNGAOMEFSP-CYBMUJFWSA-N
MW399.49 g/mol
LogP3.69
Rot. Bonds6

About N-[2-(4-fluorophenyl)ethyl]-2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]acetamide

N-[2-(4-fluorophenyl)ethyl]-2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]acetamide (PubChem CID 7907556) has the molecular formula C21H22FN3O2S and a molecular weight of 399.49 g/mol. Its IUPAC name is N-[2-(4-fluorophenyl)ethyl]-2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]acetamide.

Molecular Properties

Compound NameN-[2-(4-fluorophenyl)ethyl]-2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]acetamide
PubChem CID7907556
Molecular FormulaC21H22FN3O2S
Molecular Weight399.49 g/mol
Exact Mass399.14
IUPAC NameN-[2-(4-fluorophenyl)ethyl]-2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]acetamide
SMILESC[C@@H]1CCc2c(sc3ncnc(OCC(=O)NCCc4ccc(F)cc4)c23)C1
InChIInChI=1S/C21H22FN3O2S/c1-13-2-7-16-17(10-13)28-21-19(16)20(24-12-25-21)27-11-18(26)23-9-8-14-3-5-15(22)6-4-14/h3-6,12-13H,2,7-11H2,1H3,(H,23,26)/t13-/m1/s1
InChIKeyBVIHDNGAOMEFSP-CYBMUJFWSA-N
XLogP3.69
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(7R)-4-[(4-fluorophenyl)methoxy]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 2103006
methyl 2-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]acetate
CID 2484097
1-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]propan-2-one
CID 2484105
2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 7831232
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
N-(furan-2-ylmethylcarbamoyl)-2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]acetamide
CID 2451923
2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 2484064
N-[2-(3,4-diethoxyphenyl)ethyl]-2-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide
CID 44644526
N-ethyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxy)acetamide
CID 2704385
N-[2-(4-fluorophenyl)ethyl]-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetamide
CID 7886182
(7R)-4-[4-(2-methoxyethyl)phenoxy]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 9112340
N-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 55398246

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-fluorophenyl)ethyl]-2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]acetamide?
The IUPAC name of 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) is N-[2-(4-fluorophenyl)ethyl]-2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]acetamide.
What is the SMILES notation for N-[2-(4-fluorophenyl)ethyl]-2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]acetamide?
The canonical SMILES for N-[2-(4-fluorophenyl)ethyl]-2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]acetamide is C[C@@H]1CCc2c(sc3ncnc(OCC(=O)NCCc4ccc(F)cc4)c23)C1.
What is the InChIKey of N-[2-(4-fluorophenyl)ethyl]-2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]acetamide?
The InChIKey is BVIHDNGAOMEFSP-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H22FN3O2S/c1-13-2-7-16-17(10-13)28-21-19(16)20(24-12-25-21)27-11-18(26)23-9-8-14-3-5-15(22)6-4-14/h3-6,12-13H,2,7-11H2,1H3,(H,23,26)/t13-/m1/s1.
What are the key properties of N-[2-(4-fluorophenyl)ethyl]-2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]acetamide?
N-[2-(4-fluorophenyl)ethyl]-2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]acetamide has a molecular weight of 399.49 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-fluorophenyl)ethyl]-2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]acetamide is sourced from PubChem (CID 7907556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).