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

C25H30N4O3S — CID 112792204

IUPAC2-[[4-[2-(3-methylphenoxy)propanoyl]piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCc1cccc(OC(C)C(=O)N2CCN(Cc3nc4sc5c(c4c(=O)[nH]3)CCCC5)CC2)c1
InChIInChI=1S/C25H30N4O3S/c1-16-6-5-7-18(14-16)32-17(2)25(31)29-12-10-28(11-13-29)15-21-26-23(30)22-19-8-3-4-9-20(19)33-24(22)27-21/h5-7,14,17H,3-4,8-13,15H2,1-2H3,(H,26,27,30)
InChIKeyIKRUFNBUCLVIHA-UHFFFAOYSA-N
MW466.61 g/mol
LogP3.28
Rot. Bonds5

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

2-[[4-[2-(3-methylphenoxy)propanoyl]piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 112792204) has the molecular formula C25H30N4O3S and a molecular weight of 466.61 g/mol. Its IUPAC name is 2-[[4-[2-(3-methylphenoxy)propanoyl]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-methylphenoxy)propanoyl]piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID112792204
Molecular FormulaC25H30N4O3S
Molecular Weight466.61 g/mol
Exact Mass466.20
IUPAC Name2-[[4-[2-(3-methylphenoxy)propanoyl]piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCc1cccc(OC(C)C(=O)N2CCN(Cc3nc4sc5c(c4c(=O)[nH]3)CCCC5)CC2)c1
InChIInChI=1S/C25H30N4O3S/c1-16-6-5-7-18(14-16)32-17(2)25(31)29-12-10-28(11-13-29)15-21-26-23(30)22-19-8-3-4-9-20(19)33-24(22)27-21/h5-7,14,17H,3-4,8-13,15H2,1-2H3,(H,26,27,30)
InChIKeyIKRUFNBUCLVIHA-UHFFFAOYSA-N
XLogP3.28
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.61
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[4-[2-(3-methylphenoxy)propanoyl]piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

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-[2-(2,4-dimethylphenoxy)acetyl]piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 112792208
2-[[4-(4-methoxybenzoyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 26620828
2-[[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 39731535
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-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 8582965
2-[[4-(5-methyl-1-benzofuran-2-carbonyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 166189192
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
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
2-[[4-[(E)-3-(3-fluorophenyl)prop-2-enoyl]piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 26620877
2-[[4-(3-methylbut-2-enoyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 9419051
2-[[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;dihydrochloride
CID 119854061

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(3-methylphenoxy)propanoyl]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-methylphenoxy)propanoyl]piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 112792204) is 2-[[4-[2-(3-methylphenoxy)propanoyl]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-methylphenoxy)propanoyl]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-methylphenoxy)propanoyl]piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is Cc1cccc(OC(C)C(=O)N2CCN(Cc3nc4sc5c(c4c(=O)[nH]3)CCCC5)CC2)c1.
What is the InChIKey of 2-[[4-[2-(3-methylphenoxy)propanoyl]piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is IKRUFNBUCLVIHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O3S/c1-16-6-5-7-18(14-16)32-17(2)25(31)29-12-10-28(11-13-29)15-21-26-23(30)22-19-8-3-4-9-20(19)33-24(22)27-21/h5-7,14,17H,3-4,8-13,15H2,1-2H3,(H,26,27,30).
What are the key properties of 2-[[4-[2-(3-methylphenoxy)propanoyl]piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
2-[[4-[2-(3-methylphenoxy)propanoyl]piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 466.61 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-(3-methylphenoxy)propanoyl]piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 112792204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).