3-(carbazol-9-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

C23H19N3OS — CID 176509121

IUPAC3-(carbazol-9-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESO=c1c2c3c(sc2ncn1Cn1c2ccccc2c2ccccc21)CCCC3
InChIInChI=1S/C23H19N3OS/c27-23-21-17-9-3-6-12-20(17)28-22(21)24-13-25(23)14-26-18-10-4-1-7-15(18)16-8-2-5-11-19(16)26/h1-2,4-5,7-8,10-11,13H,3,6,9,12,14H2
InChIKeyMPZVAEUBJODQMD-UHFFFAOYSA-N
MW385.49 g/mol
LogP4.95
Rot. Bonds2

About 3-(carbazol-9-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

3-(carbazol-9-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 176509121) has the molecular formula C23H19N3OS and a molecular weight of 385.49 g/mol. Its IUPAC name is 3-(carbazol-9-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(carbazol-9-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID176509121
Molecular FormulaC23H19N3OS
Molecular Weight385.49 g/mol
Exact Mass385.12
IUPAC Name3-(carbazol-9-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESO=c1c2c3c(sc2ncn1Cn1c2ccccc2c2ccccc21)CCCC3
InChIInChI=1S/C23H19N3OS/c27-23-21-17-9-3-6-12-20(17)28-22(21)24-13-25(23)14-26-18-10-4-1-7-15(18)16-8-2-5-11-19(16)26/h1-2,4-5,7-8,10-11,13H,3,6,9,12,14H2
InChIKeyMPZVAEUBJODQMD-UHFFFAOYSA-N
XLogP4.95
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 1075277
3-phenacyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 735220
3-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 4179731
3-[(E)-3-phenylprop-2-enyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 16571131
3-[2-(2-chlorophenyl)-2-oxoethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7629422
11-[(4-fluorophenyl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 749297
4-(3-hydroxypropyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 110892009
3-[2-(4-isoquinolin-1-ylpiperazin-1-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 15544705
2-[(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)methyl]indolizine-1-carbonitrile
CID 16624078
11-[2-(2-fluorophenyl)-2-hydroxyethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 110885191
4-phenyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 3153385
2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)isoindole-1,3-dione
CID 1179008

Frequently Asked Questions

What is the IUPAC name of 3-(carbazol-9-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-(carbazol-9-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 176509121) is 3-(carbazol-9-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-(carbazol-9-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-(carbazol-9-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is O=c1c2c3c(sc2ncn1Cn1c2ccccc2c2ccccc21)CCCC3.
What is the InChIKey of 3-(carbazol-9-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is MPZVAEUBJODQMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3OS/c27-23-21-17-9-3-6-12-20(17)28-22(21)24-13-25(23)14-26-18-10-4-1-7-15(18)16-8-2-5-11-19(16)26/h1-2,4-5,7-8,10-11,13H,3,6,9,12,14H2.
What are the key properties of 3-(carbazol-9-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
3-(carbazol-9-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 385.49 g/mol, XLogP of 4.95, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(carbazol-9-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 176509121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).