3-[2-hydroxy-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-one

C26H26N2O5S — CID 42933956

IUPAC3-[2-hydroxy-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-one
SMILESC/C=C/c1ccc(OCC(O)Cn2cnc3scc(-c4ccc(OC)cc4)c3c2=O)c(OC)c1
InChIInChI=1S/C26H26N2O5S/c1-4-5-17-6-11-22(23(12-17)32-3)33-14-19(29)13-28-16-27-25-24(26(28)30)21(15-34-25)18-7-9-20(31-2)10-8-18/h4-12,15-16,19,29H,13-14H2,1-3H3/b5-4+
InChIKeyQECQFZLOIKNPBE-SNAWJCMRSA-N
MW478.57 g/mol
LogP4.62
Rot. Bonds9

About 3-[2-hydroxy-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-one

3-[2-hydroxy-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-one (PubChem CID 42933956) has the molecular formula C26H26N2O5S and a molecular weight of 478.57 g/mol. Its IUPAC name is 3-[2-hydroxy-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[2-hydroxy-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-one
PubChem CID42933956
Molecular FormulaC26H26N2O5S
Molecular Weight478.57 g/mol
Exact Mass478.16
IUPAC Name3-[2-hydroxy-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-one
SMILESC/C=C/c1ccc(OCC(O)Cn2cnc3scc(-c4ccc(OC)cc4)c3c2=O)c(OC)c1
InChIInChI=1S/C26H26N2O5S/c1-4-5-17-6-11-22(23(12-17)32-3)33-14-19(29)13-28-16-27-25-24(26(28)30)21(15-34-25)18-7-9-20(31-2)10-8-18/h4-12,15-16,19,29H,13-14H2,1-3H3/b5-4+
InChIKeyQECQFZLOIKNPBE-SNAWJCMRSA-N
XLogP4.62
TPSA82.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.57
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-[3-(4-fluorophenoxy)-2-hydroxypropyl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-one
CID 42933957
3-[2-hydroxy-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one
CID 24562581
3-[3-(3-bromophenoxy)-2-hydroxypropyl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-one
CID 42933955
3-[2-hydroxy-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]quinazolin-4-one
CID 51283429
5-(4-fluorophenyl)-3-(2-hydroxy-3-naphthalen-1-yloxypropyl)thieno[2,3-d]pyrimidin-4-one
CID 24562517
5-(3,4-dimethylphenyl)-3-[2-hydroxy-3-(4-propanoylphenoxy)propyl]thieno[2,3-d]pyrimidin-4-one
CID 24562605
3-[(2R)-3-(2-fluorophenoxy)-2-hydroxypropyl]-5-phenylthieno[2,3-d]pyrimidin-4-one
CID 25444084
methyl (E)-3-[4-[2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]oxy-3-methoxyphenyl]prop-2-enoate
CID 30604007
3-[2-methoxy-4-[(Z)-prop-1-enyl]phenoxy]propane-1,2-diol
CID 20839076
2-[2-hydroxy-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile
CID 42955366
3-[(2S)-3-(2,6-dichlorophenoxy)-2-hydroxypropyl]-5-phenylthieno[2,3-d]pyrimidin-4-one
CID 25485527
5-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-one
CID 1082773

Frequently Asked Questions

What is the IUPAC name of 3-[2-hydroxy-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[2-hydroxy-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-one (CID 42933956) is 3-[2-hydroxy-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[2-hydroxy-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[2-hydroxy-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-one is C/C=C/c1ccc(OCC(O)Cn2cnc3scc(-c4ccc(OC)cc4)c3c2=O)c(OC)c1.
What is the InChIKey of 3-[2-hydroxy-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-one?
The InChIKey is QECQFZLOIKNPBE-SNAWJCMRSA-N. The full InChI is InChI=1S/C26H26N2O5S/c1-4-5-17-6-11-22(23(12-17)32-3)33-14-19(29)13-28-16-27-25-24(26(28)30)21(15-34-25)18-7-9-20(31-2)10-8-18/h4-12,15-16,19,29H,13-14H2,1-3H3/b5-4+.
What are the key properties of 3-[2-hydroxy-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-one?
3-[2-hydroxy-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-one has a molecular weight of 478.57 g/mol, XLogP of 4.62, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-hydroxy-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 42933956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).