(7R)-7-(4-ethylpiperazin-1-yl)-3-(3-phenylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

C25H32N4OS — CID 92770281

IUPAC(7R)-7-(4-ethylpiperazin-1-yl)-3-(3-phenylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCCN1CCN([C@@H]2CCc3c(sc4ncn(CCCc5ccccc5)c(=O)c34)C2)CC1
InChIInChI=1S/C25H32N4OS/c1-2-27-13-15-28(16-14-27)20-10-11-21-22(17-20)31-24-23(21)25(30)29(18-26-24)12-6-9-19-7-4-3-5-8-19/h3-5,7-8,18,20H,2,6,9-17H2,1H3/t20-/m1/s1
InChIKeyOOALFNPMKWOMIM-HXUWFJFHSA-N
MW436.63 g/mol
LogP3.59
Rot. Bonds6

About (7R)-7-(4-ethylpiperazin-1-yl)-3-(3-phenylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

(7R)-7-(4-ethylpiperazin-1-yl)-3-(3-phenylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 92770281) has the molecular formula C25H32N4OS and a molecular weight of 436.63 g/mol. Its IUPAC name is (7R)-7-(4-ethylpiperazin-1-yl)-3-(3-phenylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name(7R)-7-(4-ethylpiperazin-1-yl)-3-(3-phenylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID92770281
Molecular FormulaC25H32N4OS
Molecular Weight436.63 g/mol
Exact Mass436.23
IUPAC Name(7R)-7-(4-ethylpiperazin-1-yl)-3-(3-phenylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCCN1CCN([C@@H]2CCc3c(sc4ncn(CCCc5ccccc5)c(=O)c34)C2)CC1
InChIInChI=1S/C25H32N4OS/c1-2-27-13-15-28(16-14-27)20-10-11-21-22(17-20)31-24-23(21)25(30)29(18-26-24)12-6-9-19-7-4-3-5-8-19/h3-5,7-8,18,20H,2,6,9-17H2,1H3/t20-/m1/s1
InChIKeyOOALFNPMKWOMIM-HXUWFJFHSA-N
XLogP3.59
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.63
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (7R)-7-(4-ethylpiperazin-1-yl)-3-(3-phenylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

(7S)-7-morpholin-4-yl-3-(3-phenylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 26351551
7-(4-methylpiperazin-1-yl)-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 56857820
7-(4-ethylpiperazin-1-yl)-3-[2-(3-methoxyphenyl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 56859474
(7S)-3-butyl-7-piperidin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 42168318
(7R)-3-[2-(3-methoxyphenyl)ethyl]-7-(4-propylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 29258313
(7R)-7-methyl-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 1162344
(7S)-3-(cyclohexylmethyl)-7-(4-propylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 29087050
7-[(3-hydroxy-2,2-dimethylpropyl)amino]-3-(3-phenylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 45244719
(7S)-7-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[2-(4-methoxyphenyl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 26349526
7-(4-cyclopentylpiperazin-1-yl)-3-(2-methylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 118755560
(7R)-3-[(2-fluorophenyl)methyl]-7-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 29258806
(7R)-7-methyl-3-[2-[(7R)-7-methyl-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 1190024

Frequently Asked Questions

What is the IUPAC name of (7R)-7-(4-ethylpiperazin-1-yl)-3-(3-phenylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of (7R)-7-(4-ethylpiperazin-1-yl)-3-(3-phenylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 92770281) is (7R)-7-(4-ethylpiperazin-1-yl)-3-(3-phenylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for (7R)-7-(4-ethylpiperazin-1-yl)-3-(3-phenylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for (7R)-7-(4-ethylpiperazin-1-yl)-3-(3-phenylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is CCN1CCN([C@@H]2CCc3c(sc4ncn(CCCc5ccccc5)c(=O)c34)C2)CC1.
What is the InChIKey of (7R)-7-(4-ethylpiperazin-1-yl)-3-(3-phenylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is OOALFNPMKWOMIM-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H32N4OS/c1-2-27-13-15-28(16-14-27)20-10-11-21-22(17-20)31-24-23(21)25(30)29(18-26-24)12-6-9-19-7-4-3-5-8-19/h3-5,7-8,18,20H,2,6,9-17H2,1H3/t20-/m1/s1.
What are the key properties of (7R)-7-(4-ethylpiperazin-1-yl)-3-(3-phenylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
(7R)-7-(4-ethylpiperazin-1-yl)-3-(3-phenylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 436.63 g/mol, XLogP of 3.59, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-7-(4-ethylpiperazin-1-yl)-3-(3-phenylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 92770281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).