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

C22H26N4OS — CID 10069226

IUPAC3-(3-methylphenyl)-2-(piperazin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCc1cccc(-n2c(CN3CCNCC3)nc3sc4c(c3c2=O)CCCC4)c1
InChIInChI=1S/C22H26N4OS/c1-15-5-4-6-16(13-15)26-19(14-25-11-9-23-10-12-25)24-21-20(22(26)27)17-7-2-3-8-18(17)28-21/h4-6,13,23H,2-3,7-12,14H2,1H3
InChIKeyQDUNXQRZXDLEAW-UHFFFAOYSA-N
MW394.54 g/mol
LogP3.04
Rot. Bonds3

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

3-(3-methylphenyl)-2-(piperazin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 10069226) has the molecular formula C22H26N4OS and a molecular weight of 394.54 g/mol. Its IUPAC name is 3-(3-methylphenyl)-2-(piperazin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(3-methylphenyl)-2-(piperazin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID10069226
Molecular FormulaC22H26N4OS
Molecular Weight394.54 g/mol
Exact Mass394.18
IUPAC Name3-(3-methylphenyl)-2-(piperazin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCc1cccc(-n2c(CN3CCNCC3)nc3sc4c(c3c2=O)CCCC4)c1
InChIInChI=1S/C22H26N4OS/c1-15-5-4-6-16(13-15)26-19(14-25-11-9-23-10-12-25)24-21-20(22(26)27)17-7-2-3-8-18(17)28-21/h4-6,13,23H,2-3,7-12,14H2,1H3
InChIKeyQDUNXQRZXDLEAW-UHFFFAOYSA-N
XLogP3.04
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-(3-methylphenyl)-2-(piperazin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one with MolForge

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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
4-[[3-(3-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]butanenitrile
CID 9407630
methyl (2R)-2-[[11-(3-methylphenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]propanoate
CID 1418227
N-ethyl-2-[[11-(3-methylphenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetamide
CID 2432591
10-[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl]sulfanyl-11-(3-methylphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 2464516
2-(3-methylphenyl)-3-(2-methylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 28530558
2-[[3-(3,5-dimethylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 23736255
10-methyl-11-(4-methylphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 583310
4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2-thiolate
CID 5030295
2-(diethylamino)-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 12982109
N-ethyl-N-(3-methylphenyl)-2-[2-(3-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide
CID 28530047
3-[(2-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)methyl]benzoic acid
CID 28895639

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylphenyl)-2-(piperazin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-(3-methylphenyl)-2-(piperazin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 10069226) is 3-(3-methylphenyl)-2-(piperazin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-(3-methylphenyl)-2-(piperazin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-(3-methylphenyl)-2-(piperazin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is Cc1cccc(-n2c(CN3CCNCC3)nc3sc4c(c3c2=O)CCCC4)c1.
What is the InChIKey of 3-(3-methylphenyl)-2-(piperazin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is QDUNXQRZXDLEAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4OS/c1-15-5-4-6-16(13-15)26-19(14-25-11-9-23-10-12-25)24-21-20(22(26)27)17-7-2-3-8-18(17)28-21/h4-6,13,23H,2-3,7-12,14H2,1H3.
What are the key properties of 3-(3-methylphenyl)-2-(piperazin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
3-(3-methylphenyl)-2-(piperazin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 394.54 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylphenyl)-2-(piperazin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 10069226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).