2-[2-(3-fluoro-4-imidazol-1-ylphenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

C21H17FN4OS — CID 154768911

IUPAC2-[2-(3-fluoro-4-imidazol-1-ylphenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(C=Cc2ccc(-n3ccnc3)c(F)c2)nc2sc3c(c12)CCCC3
InChIInChI=1S/C21H17FN4OS/c22-15-11-13(5-7-16(15)26-10-9-23-12-26)6-8-18-24-20(27)19-14-3-1-2-4-17(14)28-21(19)25-18/h5-12H,1-4H2,(H,24,25,27)
InChIKeyMBSUBZWFFBKNQW-UHFFFAOYSA-N
MW392.46 g/mol
LogP4.36
Rot. Bonds3

About 2-[2-(3-fluoro-4-imidazol-1-ylphenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

2-[2-(3-fluoro-4-imidazol-1-ylphenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 154768911) has the molecular formula C21H17FN4OS and a molecular weight of 392.46 g/mol. Its IUPAC name is 2-[2-(3-fluoro-4-imidazol-1-ylphenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[2-(3-fluoro-4-imidazol-1-ylphenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID154768911
Molecular FormulaC21H17FN4OS
Molecular Weight392.46 g/mol
Exact Mass392.11
IUPAC Name2-[2-(3-fluoro-4-imidazol-1-ylphenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(C=Cc2ccc(-n3ccnc3)c(F)c2)nc2sc3c(c12)CCCC3
InChIInChI=1S/C21H17FN4OS/c22-15-11-13(5-7-16(15)26-10-9-23-12-26)6-8-18-24-20(27)19-14-3-1-2-4-17(14)28-21(19)25-18/h5-12H,1-4H2,(H,24,25,27)
InChIKeyMBSUBZWFFBKNQW-UHFFFAOYSA-N
XLogP4.36
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(4-fluorophenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 4313142
5-[(E)-2-(2,3,4,5,6-pentafluorophenyl)ethenyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 16555282
5-(2-thiophen-3-ylethenyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 4794572
10-[(E)-2-(4-nitrophenyl)ethenyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 8586390
5-[(E)-2-(3-chloro-4,5-dihydroxyphenyl)ethenyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 135824559
2-[(E)-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 8586222
5-[(E)-2-(4-propoxyphenyl)ethenyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 16555289
2-[2-methoxy-4-[(E)-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethenyl]phenoxy]acetic acid
CID 8586245
2-[2-(2-bromophenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 4019091
5-[2-(2-iodophenyl)ethenyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 4968772
5-[(E)-2-(3-ethoxy-4-prop-2-ynoxyphenyl)ethenyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 16555296
10-[(E)-2-(3-butoxy-4-methoxyphenyl)ethenyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 8586465

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-fluoro-4-imidazol-1-ylphenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[2-(3-fluoro-4-imidazol-1-ylphenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 154768911) is 2-[2-(3-fluoro-4-imidazol-1-ylphenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[2-(3-fluoro-4-imidazol-1-ylphenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[2-(3-fluoro-4-imidazol-1-ylphenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is O=c1[nH]c(C=Cc2ccc(-n3ccnc3)c(F)c2)nc2sc3c(c12)CCCC3.
What is the InChIKey of 2-[2-(3-fluoro-4-imidazol-1-ylphenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is MBSUBZWFFBKNQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN4OS/c22-15-11-13(5-7-16(15)26-10-9-23-12-26)6-8-18-24-20(27)19-14-3-1-2-4-17(14)28-21(19)25-18/h5-12H,1-4H2,(H,24,25,27).
What are the key properties of 2-[2-(3-fluoro-4-imidazol-1-ylphenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
2-[2-(3-fluoro-4-imidazol-1-ylphenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 392.46 g/mol, XLogP of 4.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-fluoro-4-imidazol-1-ylphenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 154768911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).