5-cyclopropyl-2-[2-(4-methoxyphenoxy)ethylsulfanyl]-3-phenylthieno[2,3-d]pyrimidin-4-one

C24H22N2O3S2 — CID 16541847

IUPAC5-cyclopropyl-2-[2-(4-methoxyphenoxy)ethylsulfanyl]-3-phenylthieno[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(OCCSc2nc3scc(C4CC4)c3c(=O)n2-c2ccccc2)cc1
InChIInChI=1S/C24H22N2O3S2/c1-28-18-9-11-19(12-10-18)29-13-14-30-24-25-22-21(20(15-31-22)16-7-8-16)23(27)26(24)17-5-3-2-4-6-17/h2-6,9-12,15-16H,7-8,13-14H2,1H3
InChIKeyBRJZLVQRYKLOFT-UHFFFAOYSA-N
MW450.59 g/mol
LogP5.50
Rot. Bonds8

About 5-cyclopropyl-2-[2-(4-methoxyphenoxy)ethylsulfanyl]-3-phenylthieno[2,3-d]pyrimidin-4-one

5-cyclopropyl-2-[2-(4-methoxyphenoxy)ethylsulfanyl]-3-phenylthieno[2,3-d]pyrimidin-4-one (PubChem CID 16541847) has the molecular formula C24H22N2O3S2 and a molecular weight of 450.59 g/mol. Its IUPAC name is 5-cyclopropyl-2-[2-(4-methoxyphenoxy)ethylsulfanyl]-3-phenylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-cyclopropyl-2-[2-(4-methoxyphenoxy)ethylsulfanyl]-3-phenylthieno[2,3-d]pyrimidin-4-one
PubChem CID16541847
Molecular FormulaC24H22N2O3S2
Molecular Weight450.59 g/mol
Exact Mass450.11
IUPAC Name5-cyclopropyl-2-[2-(4-methoxyphenoxy)ethylsulfanyl]-3-phenylthieno[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(OCCSc2nc3scc(C4CC4)c3c(=O)n2-c2ccccc2)cc1
InChIInChI=1S/C24H22N2O3S2/c1-28-18-9-11-19(12-10-18)29-13-14-30-24-25-22-21(20(15-31-22)16-7-8-16)23(27)26(24)17-5-3-2-4-6-17/h2-6,9-12,15-16H,7-8,13-14H2,1H3
InChIKeyBRJZLVQRYKLOFT-UHFFFAOYSA-N
XLogP5.50
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.59
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(5-cyclopropyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(3,5-dimethoxyphenyl)acetamide
CID 16541941
2-(5-cyclopropyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2,6-diethylphenyl)acetamide
CID 16541923
2-(5-cyclopropyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2-methoxyphenyl)propanamide
CID 16541880
5-cyclopropyl-2-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3-phenylthieno[2,3-d]pyrimidin-4-one
CID 16541940
5-cyclopropyl-2-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-3-phenylthieno[2,3-d]pyrimidin-4-one
CID 16625091
7-methyl-2-(4-phenoxybutylsulfanyl)-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 6914874
11-(4-ethoxyphenyl)-10-(2-phenoxyethylsulfanyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 5158533
2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-6-ethyl-3-(3-methoxyphenyl)-5-methylthieno[2,3-d]pyrimidin-4-one
CID 3927829
2-(2-phenoxyethylsulfanyl)-3-phenylquinazolin-4-one
CID 3967996
2-[2-(4-fluorophenoxy)ethylsulfanyl]-3-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-one
CID 53366563
(2S)-2-(5-cyclopropyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide
CID 27507723
3-cyclopentyl-2-[2-(4-methoxyphenoxy)ethylsulfanyl]quinazolin-4-one
CID 7988426

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-2-[2-(4-methoxyphenoxy)ethylsulfanyl]-3-phenylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-cyclopropyl-2-[2-(4-methoxyphenoxy)ethylsulfanyl]-3-phenylthieno[2,3-d]pyrimidin-4-one (CID 16541847) is 5-cyclopropyl-2-[2-(4-methoxyphenoxy)ethylsulfanyl]-3-phenylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-cyclopropyl-2-[2-(4-methoxyphenoxy)ethylsulfanyl]-3-phenylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-cyclopropyl-2-[2-(4-methoxyphenoxy)ethylsulfanyl]-3-phenylthieno[2,3-d]pyrimidin-4-one is COc1ccc(OCCSc2nc3scc(C4CC4)c3c(=O)n2-c2ccccc2)cc1.
What is the InChIKey of 5-cyclopropyl-2-[2-(4-methoxyphenoxy)ethylsulfanyl]-3-phenylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is BRJZLVQRYKLOFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O3S2/c1-28-18-9-11-19(12-10-18)29-13-14-30-24-25-22-21(20(15-31-22)16-7-8-16)23(27)26(24)17-5-3-2-4-6-17/h2-6,9-12,15-16H,7-8,13-14H2,1H3.
What are the key properties of 5-cyclopropyl-2-[2-(4-methoxyphenoxy)ethylsulfanyl]-3-phenylthieno[2,3-d]pyrimidin-4-one?
5-cyclopropyl-2-[2-(4-methoxyphenoxy)ethylsulfanyl]-3-phenylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 450.59 g/mol, XLogP of 5.50, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-2-[2-(4-methoxyphenoxy)ethylsulfanyl]-3-phenylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 16541847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).