6-[[5-(3,4-dimethoxyphenyl)thiophen-2-yl]methyl]-2-methylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine

C21H23N3O4S2 — CID 24915722

IUPAC6-[[5-(3,4-dimethoxyphenyl)thiophen-2-yl]methyl]-2-methylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
SMILESCOc1ccc(-c2ccc(CN3CCc4nc(S(C)(=O)=O)ncc4C3)s2)cc1OC
InChIInChI=1S/C21H23N3O4S2/c1-27-18-6-4-14(10-19(18)28-2)20-7-5-16(29-20)13-24-9-8-17-15(12-24)11-22-21(23-17)30(3,25)26/h4-7,10-11H,8-9,12-13H2,1-3H3
InChIKeyBKYQBNYRQMVHRI-UHFFFAOYSA-N
MW445.57 g/mol
LogP3.18
Rot. Bonds6

About 6-[[5-(3,4-dimethoxyphenyl)thiophen-2-yl]methyl]-2-methylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine

6-[[5-(3,4-dimethoxyphenyl)thiophen-2-yl]methyl]-2-methylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (PubChem CID 24915722) has the molecular formula C21H23N3O4S2 and a molecular weight of 445.57 g/mol. Its IUPAC name is 6-[[5-(3,4-dimethoxyphenyl)thiophen-2-yl]methyl]-2-methylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.

Molecular Properties

Compound Name6-[[5-(3,4-dimethoxyphenyl)thiophen-2-yl]methyl]-2-methylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
PubChem CID24915722
Molecular FormulaC21H23N3O4S2
Molecular Weight445.57 g/mol
Exact Mass445.11
IUPAC Name6-[[5-(3,4-dimethoxyphenyl)thiophen-2-yl]methyl]-2-methylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
SMILESCOc1ccc(-c2ccc(CN3CCc4nc(S(C)(=O)=O)ncc4C3)s2)cc1OC
InChIInChI=1S/C21H23N3O4S2/c1-27-18-6-4-14(10-19(18)28-2)20-7-5-16(29-20)13-24-9-8-17-15(12-24)11-22-21(23-17)30(3,25)26/h4-7,10-11H,8-9,12-13H2,1-3H3
InChIKeyBKYQBNYRQMVHRI-UHFFFAOYSA-N
XLogP3.18
TPSA81.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

6-[(3,4-dimethoxyphenyl)methyl]-2-methylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24930089
6-[[5-(3,4-dimethoxyphenyl)thiophen-2-yl]methyl]-2-(2,3,4,5-tetrahydropyridin-6-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24915716
2-methylsulfonyl-6-[(5-methylthiophen-2-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24908837
2-(4-methoxyphenyl)-5-[(2-methylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]-1,3-thiazole
CID 24915113
2-[(2-methylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]thieno[2,3-b]pyridine
CID 24917128
5-(4-methylphenyl)-3-[(2-methylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]-1,2-oxazole
CID 24915218
2-tert-butyl-6-[[5-(2-methoxyphenyl)thiophen-2-yl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24915629
6-[[5-(3-methoxyphenyl)thiophen-2-yl]methyl]-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24915647
6-[[5-(3,4-dimethoxyphenyl)thiophen-2-yl]methyl]-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135947060
6-[[5-(3,4-dimethoxyphenyl)thiophen-2-yl]methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135947062
3-[(2-methylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]-5-phenyl-1,2-oxazole
CID 24916142
6-[[5-(4-methoxyphenyl)thiophen-2-yl]methyl]-2-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24911062

Frequently Asked Questions

What is the IUPAC name of 6-[[5-(3,4-dimethoxyphenyl)thiophen-2-yl]methyl]-2-methylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The IUPAC name of 6-[[5-(3,4-dimethoxyphenyl)thiophen-2-yl]methyl]-2-methylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (CID 24915722) is 6-[[5-(3,4-dimethoxyphenyl)thiophen-2-yl]methyl]-2-methylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.
What is the SMILES notation for 6-[[5-(3,4-dimethoxyphenyl)thiophen-2-yl]methyl]-2-methylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The canonical SMILES for 6-[[5-(3,4-dimethoxyphenyl)thiophen-2-yl]methyl]-2-methylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is COc1ccc(-c2ccc(CN3CCc4nc(S(C)(=O)=O)ncc4C3)s2)cc1OC.
What is the InChIKey of 6-[[5-(3,4-dimethoxyphenyl)thiophen-2-yl]methyl]-2-methylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The InChIKey is BKYQBNYRQMVHRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4S2/c1-27-18-6-4-14(10-19(18)28-2)20-7-5-16(29-20)13-24-9-8-17-15(12-24)11-22-21(23-17)30(3,25)26/h4-7,10-11H,8-9,12-13H2,1-3H3.
What are the key properties of 6-[[5-(3,4-dimethoxyphenyl)thiophen-2-yl]methyl]-2-methylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
6-[[5-(3,4-dimethoxyphenyl)thiophen-2-yl]methyl]-2-methylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine has a molecular weight of 445.57 g/mol, XLogP of 3.18, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-(3,4-dimethoxyphenyl)thiophen-2-yl]methyl]-2-methylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is sourced from PubChem (CID 24915722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).