3-[2-(4-isoquinolin-1-ylpiperazin-1-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

C25H27N5OS — CID 15544705

IUPAC3-[2-(4-isoquinolin-1-ylpiperazin-1-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESO=c1c2c3c(sc2ncn1CCN1CCN(c2nccc4ccccc24)CC1)CCCC3
InChIInChI=1S/C25H27N5OS/c31-25-22-20-7-3-4-8-21(20)32-24(22)27-17-30(25)16-13-28-11-14-29(15-12-28)23-19-6-2-1-5-18(19)9-10-26-23/h1-2,5-6,9-10,17H,3-4,7-8,11-16H2
InChIKeyXJORAVRYWNCEGL-UHFFFAOYSA-N
MW445.59 g/mol
LogP3.71
Rot. Bonds4

About 3-[2-(4-isoquinolin-1-ylpiperazin-1-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

3-[2-(4-isoquinolin-1-ylpiperazin-1-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 15544705) has the molecular formula C25H27N5OS and a molecular weight of 445.59 g/mol. Its IUPAC name is 3-[2-(4-isoquinolin-1-ylpiperazin-1-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[2-(4-isoquinolin-1-ylpiperazin-1-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID15544705
Molecular FormulaC25H27N5OS
Molecular Weight445.59 g/mol
Exact Mass445.19
IUPAC Name3-[2-(4-isoquinolin-1-ylpiperazin-1-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESO=c1c2c3c(sc2ncn1CCN1CCN(c2nccc4ccccc24)CC1)CCCC3
InChIInChI=1S/C25H27N5OS/c31-25-22-20-7-3-4-8-21(20)32-24(22)27-17-30(25)16-13-28-11-14-29(15-12-28)23-19-6-2-1-5-18(19)9-10-26-23/h1-2,5-6,9-10,17H,3-4,7-8,11-16H2
InChIKeyXJORAVRYWNCEGL-UHFFFAOYSA-N
XLogP3.71
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.59
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-[2-(4-isoquinolin-1-ylpiperazin-1-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

11-(cyclopropylmethyl)-4-[2-(4-isoquinolin-1-ylpiperazin-1-yl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 10278669
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
11-[2-(4-chlorophenyl)ethyl]-4-[2-(4-naphthalen-1-ylpiperazin-1-yl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 150209786
3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 55451054
3-(carbazol-9-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 176509121
11-[(2-morpholin-4-yl-3-pyridinyl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 122504399
11-methyl-4-[2-[4-(2-methylphenyl)piperazin-1-yl]ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one;dihydrochloride
CID 22464830
3-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 39805308
3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 10206672
4-[(4-aminophenyl)methyl]-11-[2-[4-(2-methylnaphthalen-1-yl)piperazin-1-yl]ethyl]-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 22464643
11-methylsulfonyl-4-[2-(4-quinolin-8-ylpiperazin-1-yl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 10279819
3-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 4179731

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-isoquinolin-1-ylpiperazin-1-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[2-(4-isoquinolin-1-ylpiperazin-1-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 15544705) is 3-[2-(4-isoquinolin-1-ylpiperazin-1-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[2-(4-isoquinolin-1-ylpiperazin-1-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[2-(4-isoquinolin-1-ylpiperazin-1-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is O=c1c2c3c(sc2ncn1CCN1CCN(c2nccc4ccccc24)CC1)CCCC3.
What is the InChIKey of 3-[2-(4-isoquinolin-1-ylpiperazin-1-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is XJORAVRYWNCEGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5OS/c31-25-22-20-7-3-4-8-21(20)32-24(22)27-17-30(25)16-13-28-11-14-29(15-12-28)23-19-6-2-1-5-18(19)9-10-26-23/h1-2,5-6,9-10,17H,3-4,7-8,11-16H2.
What are the key properties of 3-[2-(4-isoquinolin-1-ylpiperazin-1-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
3-[2-(4-isoquinolin-1-ylpiperazin-1-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 445.59 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-isoquinolin-1-ylpiperazin-1-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 15544705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).