6-ethyl-5-methyl-3-[(4-methylphenyl)methyl]-2-(1-oxo-1-phenylpropan-2-yl)sulfanylthieno[2,3-d]pyrimidin-4-one

C26H26N2O2S2 — CID 5236608

IUPAC6-ethyl-5-methyl-3-[(4-methylphenyl)methyl]-2-(1-oxo-1-phenylpropan-2-yl)sulfanylthieno[2,3-d]pyrimidin-4-one
SMILESCCc1sc2nc(SC(C)C(=O)c3ccccc3)n(Cc3ccc(C)cc3)c(=O)c2c1C
InChIInChI=1S/C26H26N2O2S2/c1-5-21-17(3)22-24(32-21)27-26(31-18(4)23(29)20-9-7-6-8-10-20)28(25(22)30)15-19-13-11-16(2)12-14-19/h6-14,18H,5,15H2,1-4H3
InChIKeyARLZFBKNQRIRFE-UHFFFAOYSA-N
MW462.64 g/mol
LogP6.05
Rot. Bonds7

About 6-ethyl-5-methyl-3-[(4-methylphenyl)methyl]-2-(1-oxo-1-phenylpropan-2-yl)sulfanylthieno[2,3-d]pyrimidin-4-one

6-ethyl-5-methyl-3-[(4-methylphenyl)methyl]-2-(1-oxo-1-phenylpropan-2-yl)sulfanylthieno[2,3-d]pyrimidin-4-one (PubChem CID 5236608) has the molecular formula C26H26N2O2S2 and a molecular weight of 462.64 g/mol. Its IUPAC name is 6-ethyl-5-methyl-3-[(4-methylphenyl)methyl]-2-(1-oxo-1-phenylpropan-2-yl)sulfanylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-ethyl-5-methyl-3-[(4-methylphenyl)methyl]-2-(1-oxo-1-phenylpropan-2-yl)sulfanylthieno[2,3-d]pyrimidin-4-one
PubChem CID5236608
Molecular FormulaC26H26N2O2S2
Molecular Weight462.64 g/mol
Exact Mass462.14
IUPAC Name6-ethyl-5-methyl-3-[(4-methylphenyl)methyl]-2-(1-oxo-1-phenylpropan-2-yl)sulfanylthieno[2,3-d]pyrimidin-4-one
SMILESCCc1sc2nc(SC(C)C(=O)c3ccccc3)n(Cc3ccc(C)cc3)c(=O)c2c1C
InChIInChI=1S/C26H26N2O2S2/c1-5-21-17(3)22-24(32-21)27-26(31-18(4)23(29)20-9-7-6-8-10-20)28(25(22)30)15-19-13-11-16(2)12-14-19/h6-14,18H,5,15H2,1-4H3
InChIKeyARLZFBKNQRIRFE-UHFFFAOYSA-N
XLogP6.05
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.64
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-ethyl-2-[(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl]sulfanyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 2468538
(2S)-N-(3-acetylphenyl)-2-(3-benzyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide
CID 2586546
N-carbamoyl-3-[6-ethyl-5-methyl-3-[(4-methylphenyl)methyl]-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide
CID 24573326
5,6-dimethyl-2-[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 2589567
6-ethyl-5-methyl-3-[(4-methylphenyl)methyl]-2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanylthieno[2,3-d]pyrimidin-4-one
CID 4209255
6-ethyl-5-methyl-3-[(4-methylphenyl)methyl]-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylthieno[2,3-d]pyrimidin-4-one
CID 4645163
(2S)-2-[(3-benzyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 2547587
6-ethyl-5-methyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-[(4-methylphenyl)methyl]thieno[2,3-d]pyrimidin-4-one
CID 55516971
3-benzyl-2-(1-oxo-1-phenylpropan-2-yl)sulfanylquinazolin-4-one
CID 5131440
6-ethyl-5-methyl-2-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-[(4-methylphenyl)methyl]thieno[2,3-d]pyrimidin-4-one
CID 18085493
2-[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl]sulfanyl-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2368600
3-benzyl-2-[(2S)-1-oxo-1-(4-propylphenyl)propan-2-yl]sulfanylquinazolin-4-one
CID 2402566

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-5-methyl-3-[(4-methylphenyl)methyl]-2-(1-oxo-1-phenylpropan-2-yl)sulfanylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 6-ethyl-5-methyl-3-[(4-methylphenyl)methyl]-2-(1-oxo-1-phenylpropan-2-yl)sulfanylthieno[2,3-d]pyrimidin-4-one (CID 5236608) is 6-ethyl-5-methyl-3-[(4-methylphenyl)methyl]-2-(1-oxo-1-phenylpropan-2-yl)sulfanylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-ethyl-5-methyl-3-[(4-methylphenyl)methyl]-2-(1-oxo-1-phenylpropan-2-yl)sulfanylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 6-ethyl-5-methyl-3-[(4-methylphenyl)methyl]-2-(1-oxo-1-phenylpropan-2-yl)sulfanylthieno[2,3-d]pyrimidin-4-one is CCc1sc2nc(SC(C)C(=O)c3ccccc3)n(Cc3ccc(C)cc3)c(=O)c2c1C.
What is the InChIKey of 6-ethyl-5-methyl-3-[(4-methylphenyl)methyl]-2-(1-oxo-1-phenylpropan-2-yl)sulfanylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is ARLZFBKNQRIRFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O2S2/c1-5-21-17(3)22-24(32-21)27-26(31-18(4)23(29)20-9-7-6-8-10-20)28(25(22)30)15-19-13-11-16(2)12-14-19/h6-14,18H,5,15H2,1-4H3.
What are the key properties of 6-ethyl-5-methyl-3-[(4-methylphenyl)methyl]-2-(1-oxo-1-phenylpropan-2-yl)sulfanylthieno[2,3-d]pyrimidin-4-one?
6-ethyl-5-methyl-3-[(4-methylphenyl)methyl]-2-(1-oxo-1-phenylpropan-2-yl)sulfanylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 462.64 g/mol, XLogP of 6.05, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-5-methyl-3-[(4-methylphenyl)methyl]-2-(1-oxo-1-phenylpropan-2-yl)sulfanylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 5236608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).