3-[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]-6-[4-(iodomethyl)phenyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one

C26H30IN3O3S — CID 89326833

IUPAC3-[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]-6-[4-(iodomethyl)phenyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
SMILESCCN(CC)CCOc1ccc(-n2cnc3c(c2=O)SC(c2ccc(CI)cc2)C3)cc1OC
InChIInChI=1S/C26H30IN3O3S/c1-4-29(5-2)12-13-33-22-11-10-20(14-23(22)32-3)30-17-28-21-15-24(34-25(21)26(30)31)19-8-6-18(16-27)7-9-19/h6-11,14,17,24H,4-5,12-13,15-16H2,1-3H3
InChIKeyAOGSBNKEERSVMF-UHFFFAOYSA-N
MW591.52 g/mol
LogP5.29
Rot. Bonds10

About 3-[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]-6-[4-(iodomethyl)phenyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one

3-[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]-6-[4-(iodomethyl)phenyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one (PubChem CID 89326833) has the molecular formula C26H30IN3O3S and a molecular weight of 591.52 g/mol. Its IUPAC name is 3-[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]-6-[4-(iodomethyl)phenyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]-6-[4-(iodomethyl)phenyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
PubChem CID89326833
Molecular FormulaC26H30IN3O3S
Molecular Weight591.52 g/mol
Exact Mass591.11
IUPAC Name3-[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]-6-[4-(iodomethyl)phenyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
SMILESCCN(CC)CCOc1ccc(-n2cnc3c(c2=O)SC(c2ccc(CI)cc2)C3)cc1OC
InChIInChI=1S/C26H30IN3O3S/c1-4-29(5-2)12-13-33-22-11-10-20(14-23(22)32-3)30-17-28-21-15-24(34-25(21)26(30)31)19-8-6-18(16-27)7-9-19/h6-11,14,17,24H,4-5,12-13,15-16H2,1-3H3
InChIKeyAOGSBNKEERSVMF-UHFFFAOYSA-N
XLogP5.29
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.52
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]-6-[4-(iodomethyl)phenyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]-6-[4-(iodomethyl)phenyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one (CID 89326833) is 3-[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]-6-[4-(iodomethyl)phenyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]-6-[4-(iodomethyl)phenyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]-6-[4-(iodomethyl)phenyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one is CCN(CC)CCOc1ccc(-n2cnc3c(c2=O)SC(c2ccc(CI)cc2)C3)cc1OC.
What is the InChIKey of 3-[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]-6-[4-(iodomethyl)phenyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The InChIKey is AOGSBNKEERSVMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30IN3O3S/c1-4-29(5-2)12-13-33-22-11-10-20(14-23(22)32-3)30-17-28-21-15-24(34-25(21)26(30)31)19-8-6-18(16-27)7-9-19/h6-11,14,17,24H,4-5,12-13,15-16H2,1-3H3.
What are the key properties of 3-[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]-6-[4-(iodomethyl)phenyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
3-[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]-6-[4-(iodomethyl)phenyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one has a molecular weight of 591.52 g/mol, XLogP of 5.29, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]-6-[4-(iodomethyl)phenyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 89326833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).