6-(4-chlorophenyl)-3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4a,7a-dihydrothieno[3,2-d]pyrimidin-4-one

C25H26ClN3O3S — CID 58257147

IUPAC6-(4-chlorophenyl)-3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4a,7a-dihydrothieno[3,2-d]pyrimidin-4-one
SMILESCOc1cc(N2C=NC3C=C(c4ccc(Cl)cc4)SC3C2=O)ccc1OCCN1CCCC1
InChIInChI=1S/C25H26ClN3O3S/c1-31-22-14-19(8-9-21(22)32-13-12-28-10-2-3-11-28)29-16-27-20-15-23(33-24(20)25(29)30)17-4-6-18(26)7-5-17/h4-9,14-16,20,24H,2-3,10-13H2,1H3
InChIKeyYVLHATNVJJYXAM-UHFFFAOYSA-N
MW484.02 g/mol
LogP4.72
Rot. Bonds7

About 6-(4-chlorophenyl)-3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4a,7a-dihydrothieno[3,2-d]pyrimidin-4-one

6-(4-chlorophenyl)-3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4a,7a-dihydrothieno[3,2-d]pyrimidin-4-one (PubChem CID 58257147) has the molecular formula C25H26ClN3O3S and a molecular weight of 484.02 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4a,7a-dihydrothieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-(4-chlorophenyl)-3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4a,7a-dihydrothieno[3,2-d]pyrimidin-4-one
PubChem CID58257147
Molecular FormulaC25H26ClN3O3S
Molecular Weight484.02 g/mol
Exact Mass483.14
IUPAC Name6-(4-chlorophenyl)-3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4a,7a-dihydrothieno[3,2-d]pyrimidin-4-one
SMILESCOc1cc(N2C=NC3C=C(c4ccc(Cl)cc4)SC3C2=O)ccc1OCCN1CCCC1
InChIInChI=1S/C25H26ClN3O3S/c1-31-22-14-19(8-9-21(22)32-13-12-28-10-2-3-11-28)29-16-27-20-15-23(33-24(20)25(29)30)17-4-6-18(26)7-5-17/h4-9,14-16,20,24H,2-3,10-13H2,1H3
InChIKeyYVLHATNVJJYXAM-UHFFFAOYSA-N
XLogP4.72
TPSA54.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.02
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

6-(4-chlorophenyl)-3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrrolo[1,2-a][1,3,5]triazin-4-one
CID 67391372
2-(4-chlorophenyl)-5-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[3,4-d]triazol-4-one
CID 91511331
4-hydroxy-3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-(4-phenylphenyl)imidazol-2-one
CID 91971094
1-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-phenylimidazolidine-2,4-dione
CID 71218006
5-(4-chlorophenyl)-3-(2-hydroxyethyl)-N-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-methylthiophene-2-carboxamide
CID 91006359
6-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-[4-(trifluoromethyl)phenyl]-4,5-dihydrothieno[2,3-c]pyridin-7-one;hydrochloride
CID 24803249
3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-7-[4-(trifluoromethyl)phenyl]quinazolin-4-one
CID 69375156
1-[2-(4-chloro-2-methylphenoxy)ethyl]piperidine
CID 869320
8-[3-methoxy-4-(2-piperidin-1-ylethoxy)phenyl]-1,3-dimethyl-7H-purine-2,6-dione
CID 42631614
(Z)-but-2-enedioic acid;3-chloro-5-(4-chlorophenyl)-N-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]thiophene-2-carboxamide
CID 44528974
6-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-naphthalen-2-yl-5H-pyrrolo[3,4-b]pyridin-7-one
CID 142712871
2-(4-chlorophenyl)-5-[3-chloro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-6,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one
CID 11497360

Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4a,7a-dihydrothieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 6-(4-chlorophenyl)-3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4a,7a-dihydrothieno[3,2-d]pyrimidin-4-one (CID 58257147) is 6-(4-chlorophenyl)-3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4a,7a-dihydrothieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 6-(4-chlorophenyl)-3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4a,7a-dihydrothieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 6-(4-chlorophenyl)-3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4a,7a-dihydrothieno[3,2-d]pyrimidin-4-one is COc1cc(N2C=NC3C=C(c4ccc(Cl)cc4)SC3C2=O)ccc1OCCN1CCCC1.
What is the InChIKey of 6-(4-chlorophenyl)-3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4a,7a-dihydrothieno[3,2-d]pyrimidin-4-one?
The InChIKey is YVLHATNVJJYXAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN3O3S/c1-31-22-14-19(8-9-21(22)32-13-12-28-10-2-3-11-28)29-16-27-20-15-23(33-24(20)25(29)30)17-4-6-18(26)7-5-17/h4-9,14-16,20,24H,2-3,10-13H2,1H3.
What are the key properties of 6-(4-chlorophenyl)-3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4a,7a-dihydrothieno[3,2-d]pyrimidin-4-one?
6-(4-chlorophenyl)-3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4a,7a-dihydrothieno[3,2-d]pyrimidin-4-one has a molecular weight of 484.02 g/mol, XLogP of 4.72, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4a,7a-dihydrothieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 58257147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).