3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-6-phenylthieno[3,2-d]pyrimidin-4-one

C25H25N3O3S — CID 10225681

IUPAC3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-6-phenylthieno[3,2-d]pyrimidin-4-one
SMILESCOc1cc(-n2cnc3cc(-c4ccccc4)sc3c2=O)ccc1OCCN1CCCC1
InChIInChI=1S/C25H25N3O3S/c1-30-22-15-19(9-10-21(22)31-14-13-27-11-5-6-12-27)28-17-26-20-16-23(32-24(20)25(28)29)18-7-3-2-4-8-18/h2-4,7-10,15-17H,5-6,11-14H2,1H3
InChIKeyIVRCHBYBKXRNIC-UHFFFAOYSA-N
MW447.56 g/mol
LogP4.60
Rot. Bonds7

About 3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-6-phenylthieno[3,2-d]pyrimidin-4-one

3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-6-phenylthieno[3,2-d]pyrimidin-4-one (PubChem CID 10225681) has the molecular formula C25H25N3O3S and a molecular weight of 447.56 g/mol. Its IUPAC name is 3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-6-phenylthieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-6-phenylthieno[3,2-d]pyrimidin-4-one
PubChem CID10225681
Molecular FormulaC25H25N3O3S
Molecular Weight447.56 g/mol
Exact Mass447.16
IUPAC Name3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-6-phenylthieno[3,2-d]pyrimidin-4-one
SMILESCOc1cc(-n2cnc3cc(-c4ccccc4)sc3c2=O)ccc1OCCN1CCCC1
InChIInChI=1S/C25H25N3O3S/c1-30-22-15-19(9-10-21(22)31-14-13-27-11-5-6-12-27)28-17-26-20-16-23(32-24(20)25(28)29)18-7-3-2-4-8-18/h2-4,7-10,15-17H,5-6,11-14H2,1H3
InChIKeyIVRCHBYBKXRNIC-UHFFFAOYSA-N
XLogP4.60
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-6-phenylthieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-6-phenylthieno[3,2-d]pyrimidin-4-one (CID 10225681) is 3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-6-phenylthieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-6-phenylthieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-6-phenylthieno[3,2-d]pyrimidin-4-one is COc1cc(-n2cnc3cc(-c4ccccc4)sc3c2=O)ccc1OCCN1CCCC1.
What is the InChIKey of 3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-6-phenylthieno[3,2-d]pyrimidin-4-one?
The InChIKey is IVRCHBYBKXRNIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O3S/c1-30-22-15-19(9-10-21(22)31-14-13-27-11-5-6-12-27)28-17-26-20-16-23(32-24(20)25(28)29)18-7-3-2-4-8-18/h2-4,7-10,15-17H,5-6,11-14H2,1H3.
What are the key properties of 3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-6-phenylthieno[3,2-d]pyrimidin-4-one?
3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-6-phenylthieno[3,2-d]pyrimidin-4-one has a molecular weight of 447.56 g/mol, XLogP of 4.60, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-6-phenylthieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 10225681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).