2-[[(2S)-1-[(2S)-2-benzylpyrrolidin-1-yl]-1-oxopropan-2-yl]sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one

C27H27N3O2S2 — CID 25487340

IUPAC2-[[(2S)-1-[(2S)-2-benzylpyrrolidin-1-yl]-1-oxopropan-2-yl]sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESC[C@H](SCc1nc2scc(-c3ccccc3)c2c(=O)[nH]1)C(=O)N1CCC[C@H]1Cc1ccccc1
InChIInChI=1S/C27H27N3O2S2/c1-18(27(32)30-14-8-13-21(30)15-19-9-4-2-5-10-19)33-17-23-28-25(31)24-22(16-34-26(24)29-23)20-11-6-3-7-12-20/h2-7,9-12,16,18,21H,8,13-15,17H2,1H3,(H,28,29,31)/t18-,21-/m0/s1
InChIKeySHEFKNCRGXRVEV-RXVVDRJESA-N
MW489.67 g/mol
LogP5.51
Rot. Bonds7

About 2-[[(2S)-1-[(2S)-2-benzylpyrrolidin-1-yl]-1-oxopropan-2-yl]sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one

2-[[(2S)-1-[(2S)-2-benzylpyrrolidin-1-yl]-1-oxopropan-2-yl]sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 25487340) has the molecular formula C27H27N3O2S2 and a molecular weight of 489.67 g/mol. Its IUPAC name is 2-[[(2S)-1-[(2S)-2-benzylpyrrolidin-1-yl]-1-oxopropan-2-yl]sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[(2S)-1-[(2S)-2-benzylpyrrolidin-1-yl]-1-oxopropan-2-yl]sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID25487340
Molecular FormulaC27H27N3O2S2
Molecular Weight489.67 g/mol
Exact Mass489.15
IUPAC Name2-[[(2S)-1-[(2S)-2-benzylpyrrolidin-1-yl]-1-oxopropan-2-yl]sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESC[C@H](SCc1nc2scc(-c3ccccc3)c2c(=O)[nH]1)C(=O)N1CCC[C@H]1Cc1ccccc1
InChIInChI=1S/C27H27N3O2S2/c1-18(27(32)30-14-8-13-21(30)15-19-9-4-2-5-10-19)33-17-23-28-25(31)24-22(16-34-26(24)29-23)20-11-6-3-7-12-20/h2-7,9-12,16,18,21H,8,13-15,17H2,1H3,(H,28,29,31)/t18-,21-/m0/s1
InChIKeySHEFKNCRGXRVEV-RXVVDRJESA-N
XLogP5.51
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.67
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[(2S)-1-[(2S)-2-benzylpyrrolidin-1-yl]-1-oxopropan-2-yl]sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

2-[[1-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 55805198
2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(2-phenylethyl)propanamide
CID 24512321
(2S)-N-[2-(cyclopropylamino)-2-oxoethyl]-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
CID 41358255
2-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 110935929
N-[(4-fluorophenyl)methyl]-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
CID 167850263
(2S)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-prop-2-enylpropanamide
CID 9399917
(2R)-2-[[(2S)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoyl]amino]-N-propylpropanamide
CID 40813038
2-[(4-benzylpiperidin-1-yl)methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 2461264
(2S)-N-[(2-fluorophenyl)methyl]-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
CID 26919696
N-(2-ethoxyphenyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
CID 24512322
2-[1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-5-(4-fluorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 43032371
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
CID 24654605

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-1-[(2S)-2-benzylpyrrolidin-1-yl]-1-oxopropan-2-yl]sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[[(2S)-1-[(2S)-2-benzylpyrrolidin-1-yl]-1-oxopropan-2-yl]sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 25487340) is 2-[[(2S)-1-[(2S)-2-benzylpyrrolidin-1-yl]-1-oxopropan-2-yl]sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[(2S)-1-[(2S)-2-benzylpyrrolidin-1-yl]-1-oxopropan-2-yl]sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[[(2S)-1-[(2S)-2-benzylpyrrolidin-1-yl]-1-oxopropan-2-yl]sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one is C[C@H](SCc1nc2scc(-c3ccccc3)c2c(=O)[nH]1)C(=O)N1CCC[C@H]1Cc1ccccc1.
What is the InChIKey of 2-[[(2S)-1-[(2S)-2-benzylpyrrolidin-1-yl]-1-oxopropan-2-yl]sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is SHEFKNCRGXRVEV-RXVVDRJESA-N. The full InChI is InChI=1S/C27H27N3O2S2/c1-18(27(32)30-14-8-13-21(30)15-19-9-4-2-5-10-19)33-17-23-28-25(31)24-22(16-34-26(24)29-23)20-11-6-3-7-12-20/h2-7,9-12,16,18,21H,8,13-15,17H2,1H3,(H,28,29,31)/t18-,21-/m0/s1.
What are the key properties of 2-[[(2S)-1-[(2S)-2-benzylpyrrolidin-1-yl]-1-oxopropan-2-yl]sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
2-[[(2S)-1-[(2S)-2-benzylpyrrolidin-1-yl]-1-oxopropan-2-yl]sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 489.67 g/mol, XLogP of 5.51, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-1-[(2S)-2-benzylpyrrolidin-1-yl]-1-oxopropan-2-yl]sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 25487340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).