3-cyclopentyl-5,6-dimethyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one

C22H22N4O2S2 — CID 112783607

IUPAC3-cyclopentyl-5,6-dimethyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(SCc3nnc(-c4ccccc4)o3)n(C3CCCC3)c(=O)c2c1C
InChIInChI=1S/C22H22N4O2S2/c1-13-14(2)30-20-18(13)21(27)26(16-10-6-7-11-16)22(23-20)29-12-17-24-25-19(28-17)15-8-4-3-5-9-15/h3-5,8-9,16H,6-7,10-12H2,1-2H3
InChIKeyFUFLABTXDFQQRO-UHFFFAOYSA-N
MW438.58 g/mol
LogP5.53
Rot. Bonds5

About 3-cyclopentyl-5,6-dimethyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one

3-cyclopentyl-5,6-dimethyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one (PubChem CID 112783607) has the molecular formula C22H22N4O2S2 and a molecular weight of 438.58 g/mol. Its IUPAC name is 3-cyclopentyl-5,6-dimethyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-cyclopentyl-5,6-dimethyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
PubChem CID112783607
Molecular FormulaC22H22N4O2S2
Molecular Weight438.58 g/mol
Exact Mass438.12
IUPAC Name3-cyclopentyl-5,6-dimethyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(SCc3nnc(-c4ccccc4)o3)n(C3CCCC3)c(=O)c2c1C
InChIInChI=1S/C22H22N4O2S2/c1-13-14(2)30-20-18(13)21(27)26(16-10-6-7-11-16)22(23-20)29-12-17-24-25-19(28-17)15-8-4-3-5-9-15/h3-5,8-9,16H,6-7,10-12H2,1-2H3
InChIKeyFUFLABTXDFQQRO-UHFFFAOYSA-N
XLogP5.53
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.58
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

3-cyclopentyl-5,6-dimethyl-2-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
CID 51140617
3-cyclopropyl-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]quinazolin-4-one
CID 38838885
3-cyclopentyl-5,6-dimethyl-2-[(4-oxo-1,2,3-benzotriazin-3-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
CID 2564060
3-ethyl-5,6-dimethyl-2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
CID 37059540
1-[(3-cyclopentyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]cyclopropane-1-carbonitrile
CID 71905568
7-[(3-cyclopentyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 46623361
3-cyclopentyl-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]quinazolin-4-one
CID 18130615
2-[[4-cyclohexyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole
CID 3688860
3-(2-fluorophenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 16502372
N-[2-(3-cyclopentyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]-4-methoxybenzamide
CID 46814651
3-cyclopentyl-5,6-dimethyl-2-[1-(5-methyl-1,3,4-oxadiazol-2-yl)ethylsulfanyl]thieno[2,3-d]pyrimidin-4-one
CID 55834090
2-(3-cyclopentyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2-propan-2-ylpyrazol-3-yl)acetamide
CID 39066345

Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-5,6-dimethyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-cyclopentyl-5,6-dimethyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one (CID 112783607) is 3-cyclopentyl-5,6-dimethyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-cyclopentyl-5,6-dimethyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-cyclopentyl-5,6-dimethyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one is Cc1sc2nc(SCc3nnc(-c4ccccc4)o3)n(C3CCCC3)c(=O)c2c1C.
What is the InChIKey of 3-cyclopentyl-5,6-dimethyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one?
The InChIKey is FUFLABTXDFQQRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2S2/c1-13-14(2)30-20-18(13)21(27)26(16-10-6-7-11-16)22(23-20)29-12-17-24-25-19(28-17)15-8-4-3-5-9-15/h3-5,8-9,16H,6-7,10-12H2,1-2H3.
What are the key properties of 3-cyclopentyl-5,6-dimethyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one?
3-cyclopentyl-5,6-dimethyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one has a molecular weight of 438.58 g/mol, XLogP of 5.53, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentyl-5,6-dimethyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 112783607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).