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

C21H23N5O2S3 — CID 46623361

IUPAC7-[(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
SMILESCCc1nn2c(=O)cc(CSc3nc4sc(C)c(C)c4c(=O)n3C3CCCC3)nc2s1
InChIInChI=1S/C21H23N5O2S3/c1-4-15-24-26-16(27)9-13(22-21(26)31-15)10-29-20-23-18-17(11(2)12(3)30-18)19(28)25(20)14-7-5-6-8-14/h9,14H,4-8,10H2,1-3H3
InChIKeyIFELLXBZDFQLAW-UHFFFAOYSA-N
MW473.65 g/mol
LogP4.51
Rot. Bonds5

About 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

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 (PubChem CID 46623361) has the molecular formula C21H23N5O2S3 and a molecular weight of 473.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-[(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
PubChem CID46623361
Molecular FormulaC21H23N5O2S3
Molecular Weight473.65 g/mol
Exact Mass473.10
IUPAC Name7-[(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
SMILESCCc1nn2c(=O)cc(CSc3nc4sc(C)c(C)c4c(=O)n3C3CCCC3)nc2s1
InChIInChI=1S/C21H23N5O2S3/c1-4-15-24-26-16(27)9-13(22-21(26)31-15)10-29-20-23-18-17(11(2)12(3)30-18)19(28)25(20)14-7-5-6-8-14/h9,14H,4-8,10H2,1-3H3
InChIKeyIFELLXBZDFQLAW-UHFFFAOYSA-N
XLogP4.51
TPSA82.15 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.65
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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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-cyclopentyl-5,6-dimethyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
CID 112783607
3-cyclopentyl-5,6-dimethyl-2-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylthieno[2,3-d]pyrimidin-4-one
CID 24571398
2-ethyl-7-[[4-[(1S,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 51513548
1-[(3-cyclopentyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]cyclopropane-1-carbonitrile
CID 71905568
2-ethyl-7-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 8004965
3-cyclopentyl-5,6-dimethyl-2-[(4-oxo-1,2,3-benzotriazin-3-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
CID 2564060
2-(3-cyclopentyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N,N-dimethylpropanamide
CID 51209497
3-cyclopentyl-5,6-dimethyl-2-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]sulfanylthieno[2,3-d]pyrimidin-4-one
CID 46805948
N-[2-(3-cyclopentyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]-4-methoxybenzamide
CID 46814651
2-ethyl-7-[[5-(4-fluorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 51513018
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1nn2c(=O)cc(CSc3nc4sc(C)c(C)c4c(=O)n3C3CCCC3)nc2s1.
What is the InChIKey of 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?
The InChIKey is IFELLXBZDFQLAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2S3/c1-4-15-24-26-16(27)9-13(22-21(26)31-15)10-29-20-23-18-17(11(2)12(3)30-18)19(28)25(20)14-7-5-6-8-14/h9,14H,4-8,10H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 473.65 g/mol, XLogP of 4.51, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 46623361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).