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

C23H26N6OS2 — CID 2464198

IUPAC2-[[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
SMILESCc1sc2ncnc(N3CCN(Cc4nc5sc6c(c5c(=O)[nH]4)CCCC6)CC3)c2c1C
InChIInChI=1S/C23H26N6OS2/c1-13-14(2)31-22-18(13)20(24-12-25-22)29-9-7-28(8-10-29)11-17-26-21(30)19-15-5-3-4-6-16(15)32-23(19)27-17/h12H,3-11H2,1-2H3,(H,26,27,30)
InChIKeyIKRXIDWHQKPMSE-UHFFFAOYSA-N
MW466.64 g/mol
LogP3.81
Rot. Bonds3

About 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

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 (PubChem CID 2464198) has the molecular formula C23H26N6OS2 and a molecular weight of 466.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID2464198
Molecular FormulaC23H26N6OS2
Molecular Weight466.64 g/mol
Exact Mass466.16
IUPAC Name2-[[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
SMILESCc1sc2ncnc(N3CCN(Cc4nc5sc6c(c5c(=O)[nH]4)CCCC6)CC3)c2c1C
InChIInChI=1S/C23H26N6OS2/c1-13-14(2)31-22-18(13)20(24-12-25-22)29-9-7-28(8-10-29)11-17-26-21(30)19-15-5-3-4-6-16(15)32-23(19)27-17/h12H,3-11H2,1-2H3,(H,26,27,30)
InChIKeyIKRXIDWHQKPMSE-UHFFFAOYSA-N
XLogP3.81
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.64
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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-(5-methylthiophene-2-carbonyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 27794218
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-[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-(pyridine-2-carbonyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 9419025
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
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
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-(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-(4-methoxybenzoyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 26620828

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1sc2ncnc(N3CCN(Cc4nc5sc6c(c5c(=O)[nH]4)CCCC6)CC3)c2c1C.
What is the InChIKey of 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?
The InChIKey is IKRXIDWHQKPMSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6OS2/c1-13-14(2)31-22-18(13)20(24-12-25-22)29-9-7-28(8-10-29)11-17-26-21(30)19-15-5-3-4-6-16(15)32-23(19)27-17/h12H,3-11H2,1-2H3,(H,26,27,30).
What are the key properties of 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?
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 has a molecular weight of 466.64 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 2464198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).