3-cyclopentyl-5,6-dimethyl-2-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylthieno[2,3-d]pyrimidin-4-one

C26H32N4O2S2 — CID 24571398

IUPAC3-cyclopentyl-5,6-dimethyl-2-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylthieno[2,3-d]pyrimidin-4-one
SMILESCc1cccc(N2CCN(C(=O)CSc3nc4sc(C)c(C)c4c(=O)n3C3CCCC3)CC2)c1
InChIInChI=1S/C26H32N4O2S2/c1-17-7-6-10-21(15-17)28-11-13-29(14-12-28)22(31)16-33-26-27-24-23(18(2)19(3)34-24)25(32)30(26)20-8-4-5-9-20/h6-7,10,15,20H,4-5,8-9,11-14,16H2,1-3H3
InChIKeyVDKIRTPYCQVQAP-UHFFFAOYSA-N
MW496.70 g/mol
LogP4.94
Rot. Bonds5

About 3-cyclopentyl-5,6-dimethyl-2-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylthieno[2,3-d]pyrimidin-4-one

3-cyclopentyl-5,6-dimethyl-2-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylthieno[2,3-d]pyrimidin-4-one (PubChem CID 24571398) has the molecular formula C26H32N4O2S2 and a molecular weight of 496.70 g/mol. Its IUPAC name is 3-cyclopentyl-5,6-dimethyl-2-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-cyclopentyl-5,6-dimethyl-2-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylthieno[2,3-d]pyrimidin-4-one
PubChem CID24571398
Molecular FormulaC26H32N4O2S2
Molecular Weight496.70 g/mol
Exact Mass496.20
IUPAC Name3-cyclopentyl-5,6-dimethyl-2-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylthieno[2,3-d]pyrimidin-4-one
SMILESCc1cccc(N2CCN(C(=O)CSc3nc4sc(C)c(C)c4c(=O)n3C3CCCC3)CC2)c1
InChIInChI=1S/C26H32N4O2S2/c1-17-7-6-10-21(15-17)28-11-13-29(14-12-28)22(31)16-33-26-27-24-23(18(2)19(3)34-24)25(32)30(26)20-8-4-5-9-20/h6-7,10,15,20H,4-5,8-9,11-14,16H2,1-3H3
InChIKeyVDKIRTPYCQVQAP-UHFFFAOYSA-N
XLogP4.94
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.70
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-cyclopentyl-2-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylquinazolin-4-one
CID 41380703
3-cyclopropyl-2-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylquinazolin-4-one
CID 41402253
2-(1-cyclopentyltetrazol-5-yl)sulfanyl-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 41461433
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
3-(4-ethylphenyl)-5,6-dimethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylthieno[2,3-d]pyrimidin-4-one
CID 1021194
3-(4-methoxyphenyl)-5,6-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylthieno[2,3-d]pyrimidin-4-one
CID 126222348
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
N-[2-(3-cyclopentyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]-4-methoxybenzamide
CID 46814651
3-cyclopropyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 130188546
3-cyclopentyl-5,6-dimethyl-2-[(4-oxo-1,2,3-benzotriazin-3-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
CID 2564060
1-(4-phenylpiperazin-1-yl)-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
CID 4821831
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-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-cyclopentyl-5,6-dimethyl-2-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylthieno[2,3-d]pyrimidin-4-one (CID 24571398) is 3-cyclopentyl-5,6-dimethyl-2-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-cyclopentyl-5,6-dimethyl-2-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-cyclopentyl-5,6-dimethyl-2-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylthieno[2,3-d]pyrimidin-4-one is Cc1cccc(N2CCN(C(=O)CSc3nc4sc(C)c(C)c4c(=O)n3C3CCCC3)CC2)c1.
What is the InChIKey of 3-cyclopentyl-5,6-dimethyl-2-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is VDKIRTPYCQVQAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O2S2/c1-17-7-6-10-21(15-17)28-11-13-29(14-12-28)22(31)16-33-26-27-24-23(18(2)19(3)34-24)25(32)30(26)20-8-4-5-9-20/h6-7,10,15,20H,4-5,8-9,11-14,16H2,1-3H3.
What are the key properties of 3-cyclopentyl-5,6-dimethyl-2-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylthieno[2,3-d]pyrimidin-4-one?
3-cyclopentyl-5,6-dimethyl-2-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 496.70 g/mol, XLogP of 4.94, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentyl-5,6-dimethyl-2-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 24571398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).