2-(3-cyclopentyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2,5-difluorophenyl)propanamide

C22H23F2N3O2S2 — CID 46623407

IUPAC2-(3-cyclopentyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2,5-difluorophenyl)propanamide
SMILESCc1sc2nc(SC(C)C(=O)Nc3cc(F)ccc3F)n(C3CCCC3)c(=O)c2c1C
InChIInChI=1S/C22H23F2N3O2S2/c1-11-12(2)30-20-18(11)21(29)27(15-6-4-5-7-15)22(26-20)31-13(3)19(28)25-17-10-14(23)8-9-16(17)24/h8-10,13,15H,4-7H2,1-3H3,(H,25,28)
InChIKeyPPDUWYZGVLFRGA-UHFFFAOYSA-N
MW463.58 g/mol
LogP5.59
Rot. Bonds5

About 2-(3-cyclopentyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2,5-difluorophenyl)propanamide

2-(3-cyclopentyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2,5-difluorophenyl)propanamide (PubChem CID 46623407) has the molecular formula C22H23F2N3O2S2 and a molecular weight of 463.58 g/mol. Its IUPAC name is 2-(3-cyclopentyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2,5-difluorophenyl)propanamide.

Molecular Properties

Compound Name2-(3-cyclopentyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2,5-difluorophenyl)propanamide
PubChem CID46623407
Molecular FormulaC22H23F2N3O2S2
Molecular Weight463.58 g/mol
Exact Mass463.12
IUPAC Name2-(3-cyclopentyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2,5-difluorophenyl)propanamide
SMILESCc1sc2nc(SC(C)C(=O)Nc3cc(F)ccc3F)n(C3CCCC3)c(=O)c2c1C
InChIInChI=1S/C22H23F2N3O2S2/c1-11-12(2)30-20-18(11)21(29)27(15-6-4-5-7-15)22(26-20)31-13(3)19(28)25-17-10-14(23)8-9-16(17)24/h8-10,13,15H,4-7H2,1-3H3,(H,25,28)
InChIKeyPPDUWYZGVLFRGA-UHFFFAOYSA-N
XLogP5.59
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.58
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3-cyclopentyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
CID 46624071
2-(3-cyclopentyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N,N-dimethylpropanamide
CID 51209497
2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-difluorophenyl)propanamide
CID 55419356
3-cyclopentyl-5,6-dimethyl-2-[(2R)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl]sulfanylthieno[2,3-d]pyrimidin-4-one
CID 32983981
2-(3-cyclopentyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)butanamide
CID 46645171
(2S)-N-(2-chloro-4-fluorophenyl)-2-(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanylpropanamide
CID 7492408
N-(2-cyanophenyl)-2-[(3-cyclopentyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 42973106
(2R)-N-(4-acetamidophenyl)-2-[(3-cyclopentyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 2338946
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
2-[1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanyl-3,5,6-trimethylthieno[2,3-d]pyrimidin-4-one
CID 55309369
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-[1-(3,4-difluorophenyl)-1-oxopropan-2-yl]sulfanyl-5,6-dimethyl-3-propan-2-ylthieno[2,3-d]pyrimidin-4-one
CID 4849321

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyclopentyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2,5-difluorophenyl)propanamide?
The IUPAC name of 2-(3-cyclopentyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2,5-difluorophenyl)propanamide (CID 46623407) is 2-(3-cyclopentyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2,5-difluorophenyl)propanamide.
What is the SMILES notation for 2-(3-cyclopentyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2,5-difluorophenyl)propanamide?
The canonical SMILES for 2-(3-cyclopentyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2,5-difluorophenyl)propanamide is Cc1sc2nc(SC(C)C(=O)Nc3cc(F)ccc3F)n(C3CCCC3)c(=O)c2c1C.
What is the InChIKey of 2-(3-cyclopentyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2,5-difluorophenyl)propanamide?
The InChIKey is PPDUWYZGVLFRGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N3O2S2/c1-11-12(2)30-20-18(11)21(29)27(15-6-4-5-7-15)22(26-20)31-13(3)19(28)25-17-10-14(23)8-9-16(17)24/h8-10,13,15H,4-7H2,1-3H3,(H,25,28).
What are the key properties of 2-(3-cyclopentyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2,5-difluorophenyl)propanamide?
2-(3-cyclopentyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2,5-difluorophenyl)propanamide has a molecular weight of 463.58 g/mol, XLogP of 5.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyclopentyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2,5-difluorophenyl)propanamide is sourced from PubChem (CID 46623407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).