3-(3-methoxypropyl)-1-[(3-methylphenyl)methyl]thieno[3,2-d]pyrimidine-2,4-dione

C18H20N2O3S — CID 6486354

IUPAC3-(3-methoxypropyl)-1-[(3-methylphenyl)methyl]thieno[3,2-d]pyrimidine-2,4-dione
SMILESCOCCCn1c(=O)c2sccc2n(Cc2cccc(C)c2)c1=O
InChIInChI=1S/C18H20N2O3S/c1-13-5-3-6-14(11-13)12-20-15-7-10-24-16(15)17(21)19(18(20)22)8-4-9-23-2/h3,5-7,10-11H,4,8-9,12H2,1-2H3
InChIKeyXKKUULPJQHMJDT-UHFFFAOYSA-N
MW344.44 g/mol
LogP2.62
Rot. Bonds6

About 3-(3-methoxypropyl)-1-[(3-methylphenyl)methyl]thieno[3,2-d]pyrimidine-2,4-dione

3-(3-methoxypropyl)-1-[(3-methylphenyl)methyl]thieno[3,2-d]pyrimidine-2,4-dione (PubChem CID 6486354) has the molecular formula C18H20N2O3S and a molecular weight of 344.44 g/mol. Its IUPAC name is 3-(3-methoxypropyl)-1-[(3-methylphenyl)methyl]thieno[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-(3-methoxypropyl)-1-[(3-methylphenyl)methyl]thieno[3,2-d]pyrimidine-2,4-dione
PubChem CID6486354
Molecular FormulaC18H20N2O3S
Molecular Weight344.44 g/mol
Exact Mass344.12
IUPAC Name3-(3-methoxypropyl)-1-[(3-methylphenyl)methyl]thieno[3,2-d]pyrimidine-2,4-dione
SMILESCOCCCn1c(=O)c2sccc2n(Cc2cccc(C)c2)c1=O
InChIInChI=1S/C18H20N2O3S/c1-13-5-3-6-14(11-13)12-20-15-7-10-24-16(15)17(21)19(18(20)22)8-4-9-23-2/h3,5-7,10-11H,4,8-9,12H2,1-2H3
InChIKeyXKKUULPJQHMJDT-UHFFFAOYSA-N
XLogP2.62
TPSA53.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Fen1-IN-5
CID 11611180
Fen1-IN-2
CID 11654052
3-(3-Methoxy-propyl)-1-(2-methyl-benzyl)-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 6486348
3-(3-Methoxy-propyl)-1-(4-methyl-benzyl)-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 6486361
1-(3-Bromo-benzyl)-3-methyl-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 6486594
6-[1-{2-[(3-methoxypropyl)amino]-2-oxoethyl}-2,4-dioxo-1,4-dihydrothieno[3,2-d]pyrimidin-3(2H)-yl]-N-phenylhexanamide
CID 12004821
1-(2-Methoxyethyl)-5-methyl-3-(2-phenylethyl)thieno[2,3-d]pyrimidine-2,4-dione
CID 155544551
3-benzyl-2-sulfanyl-3H,4H-thieno[3,2-d]pyrimidin-4-one
CID 2117383
3-[3-(3,4-dihydroisoquinolin-2(1H)-yl)-3-oxopropyl]thieno[3,2-d]pyrimidine-2,4(1H,3H)-dione
CID 3236489
3-(4-methylphenyl)-1-(2-oxo-2-pyrrolidin-1-ylethyl)thieno[3,2-d]pyrimidine-2,4(1H,3H)-dione
CID 3240471
3-(2,4-dioxo-1,4-dihydrothieno[3,2-d]pyrimidin-3(2H)-yl)-N-(4-fluorobenzyl)propanamide
CID 4582299
3-(2-Methoxyethyl)-1-prop-2-enyl-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione
CID 5309069

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxypropyl)-1-[(3-methylphenyl)methyl]thieno[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 3-(3-methoxypropyl)-1-[(3-methylphenyl)methyl]thieno[3,2-d]pyrimidine-2,4-dione (CID 6486354) is 3-(3-methoxypropyl)-1-[(3-methylphenyl)methyl]thieno[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 3-(3-methoxypropyl)-1-[(3-methylphenyl)methyl]thieno[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 3-(3-methoxypropyl)-1-[(3-methylphenyl)methyl]thieno[3,2-d]pyrimidine-2,4-dione is COCCCn1c(=O)c2sccc2n(Cc2cccc(C)c2)c1=O.
What is the InChIKey of 3-(3-methoxypropyl)-1-[(3-methylphenyl)methyl]thieno[3,2-d]pyrimidine-2,4-dione?
The InChIKey is XKKUULPJQHMJDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3S/c1-13-5-3-6-14(11-13)12-20-15-7-10-24-16(15)17(21)19(18(20)22)8-4-9-23-2/h3,5-7,10-11H,4,8-9,12H2,1-2H3.
What are the key properties of 3-(3-methoxypropyl)-1-[(3-methylphenyl)methyl]thieno[3,2-d]pyrimidine-2,4-dione?
3-(3-methoxypropyl)-1-[(3-methylphenyl)methyl]thieno[3,2-d]pyrimidine-2,4-dione has a molecular weight of 344.44 g/mol, XLogP of 2.62, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxypropyl)-1-[(3-methylphenyl)methyl]thieno[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 6486354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).