3-(2,5-dimethylphenyl)-2-[2-(4-methylphenoxy)ethylsulfanyl]-6-phenylthieno[3,2-d]pyrimidin-4-one

C29H26N2O2S2 — CID 2432748

IUPAC3-(2,5-dimethylphenyl)-2-[2-(4-methylphenoxy)ethylsulfanyl]-6-phenylthieno[3,2-d]pyrimidin-4-one
SMILESCc1ccc(OCCSc2nc3cc(-c4ccccc4)sc3c(=O)n2-c2cc(C)ccc2C)cc1
InChIInChI=1S/C29H26N2O2S2/c1-19-10-13-23(14-11-19)33-15-16-34-29-30-24-18-26(22-7-5-4-6-8-22)35-27(24)28(32)31(29)25-17-20(2)9-12-21(25)3/h4-14,17-18H,15-16H2,1-3H3
InChIKeyMMLFGXLGHXDNKJ-UHFFFAOYSA-N
MW498.67 g/mol
LogP7.21
Rot. Bonds7

About 3-(2,5-dimethylphenyl)-2-[2-(4-methylphenoxy)ethylsulfanyl]-6-phenylthieno[3,2-d]pyrimidin-4-one

3-(2,5-dimethylphenyl)-2-[2-(4-methylphenoxy)ethylsulfanyl]-6-phenylthieno[3,2-d]pyrimidin-4-one (PubChem CID 2432748) has the molecular formula C29H26N2O2S2 and a molecular weight of 498.67 g/mol. Its IUPAC name is 3-(2,5-dimethylphenyl)-2-[2-(4-methylphenoxy)ethylsulfanyl]-6-phenylthieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(2,5-dimethylphenyl)-2-[2-(4-methylphenoxy)ethylsulfanyl]-6-phenylthieno[3,2-d]pyrimidin-4-one
PubChem CID2432748
Molecular FormulaC29H26N2O2S2
Molecular Weight498.67 g/mol
Exact Mass498.14
IUPAC Name3-(2,5-dimethylphenyl)-2-[2-(4-methylphenoxy)ethylsulfanyl]-6-phenylthieno[3,2-d]pyrimidin-4-one
SMILESCc1ccc(OCCSc2nc3cc(-c4ccccc4)sc3c(=O)n2-c2cc(C)ccc2C)cc1
InChIInChI=1S/C29H26N2O2S2/c1-19-10-13-23(14-11-19)33-15-16-34-29-30-24-18-26(22-7-5-4-6-8-22)35-27(24)28(32)31(29)25-17-20(2)9-12-21(25)3/h4-14,17-18H,15-16H2,1-3H3
InChIKeyMMLFGXLGHXDNKJ-UHFFFAOYSA-N
XLogP7.21
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.67
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(difluoromethylsulfanyl)-3-(2,5-dimethylphenyl)-6-phenylthieno[3,2-d]pyrimidin-4-one
CID 2429363
3-(2,5-dimethylphenyl)-2-(oxan-2-ylmethylsulfanyl)-6-phenylthieno[3,2-d]pyrimidin-4-one
CID 4225363
3-(2,4-dimethylphenyl)-2-[2-(4-fluorophenoxy)ethylsulfanyl]quinazolin-4-one
CID 7843936
3-(2,4-dimethylphenyl)-2-(3-phenoxypropylsulfanyl)quinazolin-4-one
CID 7604881
2-[2-(4-methylphenoxy)ethylsulfanyl]-1,4,5-triphenylimidazole
CID 5228080
3-[2-(4-methylphenoxy)ethylsulfanyl]-5-(3-methylphenyl)-4-phenyl-1,2,4-triazole
CID 3453939
3-methyl-2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-6-phenylthieno[3,2-d]pyrimidin-4-one
CID 30850364
2-[2-(4-methylphenoxy)ethylsulfanyl]-3-[(4-methylphenyl)methyl]quinazolin-4-one
CID 7227057
3-methyl-2-[(2-methylphenyl)methylsulfanyl]-6-phenylthieno[3,2-d]pyrimidin-4-one
CID 46384815
3-(2,5-dimethylphenyl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one
CID 7896163
2-[2-(4-fluorophenoxy)ethylsulfanyl]-3-(4-methyl-2-pyridinyl)quinazolin-4-one
CID 40571977
N-(4-ethoxyphenyl)-2-(3-ethyl-4-oxo-6-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 45498489

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethylphenyl)-2-[2-(4-methylphenoxy)ethylsulfanyl]-6-phenylthieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-(2,5-dimethylphenyl)-2-[2-(4-methylphenoxy)ethylsulfanyl]-6-phenylthieno[3,2-d]pyrimidin-4-one (CID 2432748) is 3-(2,5-dimethylphenyl)-2-[2-(4-methylphenoxy)ethylsulfanyl]-6-phenylthieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-(2,5-dimethylphenyl)-2-[2-(4-methylphenoxy)ethylsulfanyl]-6-phenylthieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-(2,5-dimethylphenyl)-2-[2-(4-methylphenoxy)ethylsulfanyl]-6-phenylthieno[3,2-d]pyrimidin-4-one is Cc1ccc(OCCSc2nc3cc(-c4ccccc4)sc3c(=O)n2-c2cc(C)ccc2C)cc1.
What is the InChIKey of 3-(2,5-dimethylphenyl)-2-[2-(4-methylphenoxy)ethylsulfanyl]-6-phenylthieno[3,2-d]pyrimidin-4-one?
The InChIKey is MMLFGXLGHXDNKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N2O2S2/c1-19-10-13-23(14-11-19)33-15-16-34-29-30-24-18-26(22-7-5-4-6-8-22)35-27(24)28(32)31(29)25-17-20(2)9-12-21(25)3/h4-14,17-18H,15-16H2,1-3H3.
What are the key properties of 3-(2,5-dimethylphenyl)-2-[2-(4-methylphenoxy)ethylsulfanyl]-6-phenylthieno[3,2-d]pyrimidin-4-one?
3-(2,5-dimethylphenyl)-2-[2-(4-methylphenoxy)ethylsulfanyl]-6-phenylthieno[3,2-d]pyrimidin-4-one has a molecular weight of 498.67 g/mol, XLogP of 7.21, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethylphenyl)-2-[2-(4-methylphenoxy)ethylsulfanyl]-6-phenylthieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 2432748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).