2-[(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-(4-fluorophenyl)acetamide

C21H20FN3OS2 — CID 1435172

IUPAC2-[(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-(4-fluorophenyl)acetamide
SMILESO=C(CSc1nc(C2CC2)nc2sc3c(c12)CCCC3)Nc1ccc(F)cc1
InChIInChI=1S/C21H20FN3OS2/c22-13-7-9-14(10-8-13)23-17(26)11-27-20-18-15-3-1-2-4-16(15)28-21(18)25-19(24-20)12-5-6-12/h7-10,12H,1-6,11H2,(H,23,26)
InChIKeyOMCGNAIWAMUJBB-UHFFFAOYSA-N
MW413.54 g/mol
LogP5.32
Rot. Bonds5

About 2-[(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-(4-fluorophenyl)acetamide

2-[(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-(4-fluorophenyl)acetamide (PubChem CID 1435172) has the molecular formula C21H20FN3OS2 and a molecular weight of 413.54 g/mol. Its IUPAC name is 2-[(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-(4-fluorophenyl)acetamide
PubChem CID1435172
Molecular FormulaC21H20FN3OS2
Molecular Weight413.54 g/mol
Exact Mass413.10
IUPAC Name2-[(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-(4-fluorophenyl)acetamide
SMILESO=C(CSc1nc(C2CC2)nc2sc3c(c12)CCCC3)Nc1ccc(F)cc1
InChIInChI=1S/C21H20FN3OS2/c22-13-7-9-14(10-8-13)23-17(26)11-27-20-18-15-3-1-2-4-16(15)28-21(18)25-19(24-20)12-5-6-12/h7-10,12H,1-6,11H2,(H,23,26)
InChIKeyOMCGNAIWAMUJBB-UHFFFAOYSA-N
XLogP5.32
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.54
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-acetamidophenyl)-2-[(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide
CID 1435180
2-[(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-(2-fluorophenyl)acetamide
CID 1435186
N-(4-fluorophenyl)-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
CID 1176461
2-[(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-(6,6-dimethyl-4-oxo-5,7-dihydro-1,3-benzothiazol-2-yl)acetamide
CID 3192227
N-(4-acetamidophenyl)-2-[[2-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide
CID 3197490
N-(2,3-dihydro-1H-inden-5-yl)-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide
CID 7906051
2-[(7-cyclopropyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-N-(3-fluorophenyl)acetamide
CID 1440037
2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]-N-(4-sulfamoylphenyl)acetamide
CID 2383521
2-[[(7S)-2-cyclopropyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-N-methylacetamide
CID 858687
N-(4-ethylphenyl)-2-[[2-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide
CID 3137200
2-[(2-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide
CID 3189372
2-[(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-1-[(2S)-2-ethylpiperidin-1-yl]ethanone
CID 7130419

Frequently Asked Questions

What is the IUPAC name of 2-[(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-(4-fluorophenyl)acetamide (CID 1435172) is 2-[(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-(4-fluorophenyl)acetamide is O=C(CSc1nc(C2CC2)nc2sc3c(c12)CCCC3)Nc1ccc(F)cc1.
What is the InChIKey of 2-[(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-(4-fluorophenyl)acetamide?
The InChIKey is OMCGNAIWAMUJBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3OS2/c22-13-7-9-14(10-8-13)23-17(26)11-27-20-18-15-3-1-2-4-16(15)28-21(18)25-19(24-20)12-5-6-12/h7-10,12H,1-6,11H2,(H,23,26).
What are the key properties of 2-[(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-(4-fluorophenyl)acetamide?
2-[(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-(4-fluorophenyl)acetamide has a molecular weight of 413.54 g/mol, XLogP of 5.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 1435172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).