2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

C23H28N4OS — CID 8582965

IUPAC2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCc1cccc(N2CCN(Cc3nc4sc5c(c4c(=O)[nH]3)CCCC5)CC2)c1C
InChIInChI=1S/C23H28N4OS/c1-15-6-5-8-18(16(15)2)27-12-10-26(11-13-27)14-20-24-22(28)21-17-7-3-4-9-19(17)29-23(21)25-20/h5-6,8H,3-4,7,9-14H2,1-2H3,(H,24,25,28)
InChIKeyFIMFGVKAFDMLLD-UHFFFAOYSA-N
MW408.57 g/mol
LogP3.80
Rot. Bonds3

About 2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 8582965) has the molecular formula C23H28N4OS and a molecular weight of 408.57 g/mol. Its IUPAC name is 2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID8582965
Molecular FormulaC23H28N4OS
Molecular Weight408.57 g/mol
Exact Mass408.20
IUPAC Name2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCc1cccc(N2CCN(Cc3nc4sc5c(c4c(=O)[nH]3)CCCC5)CC2)c1C
InChIInChI=1S/C23H28N4OS/c1-15-6-5-8-18(16(15)2)27-12-10-26(11-13-27)14-20-24-22(28)21-17-7-3-4-9-19(17)29-23(21)25-20/h5-6,8H,3-4,7,9-14H2,1-2H3,(H,24,25,28)
InChIKeyFIMFGVKAFDMLLD-UHFFFAOYSA-N
XLogP3.80
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.57
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

10-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 2460364
ethane;2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 145481793
2-[[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 30843514
2-[[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 27794218
2-[[4-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2464198
10-[(4-benzyl-1,4-diazepan-1-yl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 16618271
2-[[4-(4-acetyl-2-nitrophenyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 26453643
2-[[4-[2-(3-methylphenoxy)propanoyl]piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 112792204
2-[[4-(2-methyl-2-phenylpropanoyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 39567431
10-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 4965795
2-[[4-(4-methoxybenzoyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 26620828
10-[[4-[(1R)-1-(2-chlorophenyl)ethyl]piperazin-1-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 36910908

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 8582965) is 2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is Cc1cccc(N2CCN(Cc3nc4sc5c(c4c(=O)[nH]3)CCCC5)CC2)c1C.
What is the InChIKey of 2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is FIMFGVKAFDMLLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4OS/c1-15-6-5-8-18(16(15)2)27-12-10-26(11-13-27)14-20-24-22(28)21-17-7-3-4-9-19(17)29-23(21)25-20/h5-6,8H,3-4,7,9-14H2,1-2H3,(H,24,25,28).
What are the key properties of 2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 408.57 g/mol, XLogP of 3.80, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 8582965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).