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

C22H28N4OS+2 — CID 7831995

IUPAC3-(2-methylphenyl)-2-(piperazine-1,4-diium-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCc1ccccc1-n1c(C[NH+]2CC[NH2+]CC2)nc2sc3c(c2c1=O)CCCC3
InChIInChI=1S/C22H26N4OS/c1-15-6-2-4-8-17(15)26-19(14-25-12-10-23-11-13-25)24-21-20(22(26)27)16-7-3-5-9-18(16)28-21/h2,4,6,8,23H,3,5,7,9-14H2,1H3/p+2
InChIKeyZPYSJNVZZGDHTE-UHFFFAOYSA-P
MW396.56 g/mol
LogP0.60
Rot. Bonds3

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

3-(2-methylphenyl)-2-(piperazine-1,4-diium-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 7831995) has the molecular formula C22H28N4OS+2 and a molecular weight of 396.56 g/mol. Its IUPAC name is 3-(2-methylphenyl)-2-(piperazine-1,4-diium-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(2-methylphenyl)-2-(piperazine-1,4-diium-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID7831995
Molecular FormulaC22H28N4OS+2
Molecular Weight396.56 g/mol
Exact Mass396.20
IUPAC Name3-(2-methylphenyl)-2-(piperazine-1,4-diium-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCc1ccccc1-n1c(C[NH+]2CC[NH2+]CC2)nc2sc3c(c2c1=O)CCCC3
InChIInChI=1S/C22H26N4OS/c1-15-6-2-4-8-17(15)26-19(14-25-12-10-23-11-13-25)24-21-20(22(26)27)16-7-3-5-9-18(16)28-21/h2,4,6,8,23H,3,5,7,9-14H2,1H3/p+2
InChIKeyZPYSJNVZZGDHTE-UHFFFAOYSA-P
XLogP0.60
TPSA55.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.56
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-methylphenyl)-2-(piperidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 10834422
11-(2-methylphenyl)-10-propan-2-ylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 1341200
5-hydrazinyl-11-methyl-4-(2-methylphenyl)-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 4294747
N-methyl-2-[[4-(2-methylphenyl)-3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl]sulfanyl]acetamide
CID 8663370
5-[(4-tert-butylphenyl)methylsulfanyl]-4-(2-methylphenyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 4536315
3-(2-aminophenyl)-2-ethylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 46237745
N-(4-methylphenyl)-2-[[3-(2-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 42794251
3-(2-fluorophenyl)-2-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7167597
2-(diethylamino)-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 12982109
(7S)-2,7-dimethyl-3-(2-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 806202
2-[[11-(2-methylphenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 2434624
6-amino-1,3-dimethyl-5-[2-[[3-(2-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]pyrimidine-2,4-dione
CID 2473313

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylphenyl)-2-(piperazine-1,4-diium-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-(2-methylphenyl)-2-(piperazine-1,4-diium-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 7831995) is 3-(2-methylphenyl)-2-(piperazine-1,4-diium-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-(2-methylphenyl)-2-(piperazine-1,4-diium-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-(2-methylphenyl)-2-(piperazine-1,4-diium-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is Cc1ccccc1-n1c(C[NH+]2CC[NH2+]CC2)nc2sc3c(c2c1=O)CCCC3.
What is the InChIKey of 3-(2-methylphenyl)-2-(piperazine-1,4-diium-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is ZPYSJNVZZGDHTE-UHFFFAOYSA-P. The full InChI is InChI=1S/C22H26N4OS/c1-15-6-2-4-8-17(15)26-19(14-25-12-10-23-11-13-25)24-21-20(22(26)27)16-7-3-5-9-18(16)28-21/h2,4,6,8,23H,3,5,7,9-14H2,1H3/p+2.
What are the key properties of 3-(2-methylphenyl)-2-(piperazine-1,4-diium-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
3-(2-methylphenyl)-2-(piperazine-1,4-diium-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 396.56 g/mol, XLogP of 0.60, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylphenyl)-2-(piperazine-1,4-diium-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 7831995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).