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

C28H35N3O3S — CID 20952445

IUPAC3-[[4-(azepane-1-carbonyl)cyclohexyl]methyl]-1-[(3-methylphenyl)methyl]thieno[3,2-d]pyrimidine-2,4-dione
SMILESCc1cccc(Cn2c(=O)n(CC3CCC(C(=O)N4CCCCCC4)CC3)c(=O)c3sccc32)c1
InChIInChI=1S/C28H35N3O3S/c1-20-7-6-8-22(17-20)19-30-24-13-16-35-25(24)27(33)31(28(30)34)18-21-9-11-23(12-10-21)26(32)29-14-4-2-3-5-15-29/h6-8,13,16-17,21,23H,2-5,9-12,14-15,18-19H2,1H3
InChIKeyKARQUUYSPRBIGF-UHFFFAOYSA-N
MW493.67 g/mol
LogP4.79
Rot. Bonds5

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

3-[[4-(azepane-1-carbonyl)cyclohexyl]methyl]-1-[(3-methylphenyl)methyl]thieno[3,2-d]pyrimidine-2,4-dione (PubChem CID 20952445) has the molecular formula C28H35N3O3S and a molecular weight of 493.67 g/mol. Its IUPAC name is 3-[[4-(azepane-1-carbonyl)cyclohexyl]methyl]-1-[(3-methylphenyl)methyl]thieno[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[[4-(azepane-1-carbonyl)cyclohexyl]methyl]-1-[(3-methylphenyl)methyl]thieno[3,2-d]pyrimidine-2,4-dione
PubChem CID20952445
Molecular FormulaC28H35N3O3S
Molecular Weight493.67 g/mol
Exact Mass493.24
IUPAC Name3-[[4-(azepane-1-carbonyl)cyclohexyl]methyl]-1-[(3-methylphenyl)methyl]thieno[3,2-d]pyrimidine-2,4-dione
SMILESCc1cccc(Cn2c(=O)n(CC3CCC(C(=O)N4CCCCCC4)CC3)c(=O)c3sccc32)c1
InChIInChI=1S/C28H35N3O3S/c1-20-7-6-8-22(17-20)19-30-24-13-16-35-25(24)27(33)31(28(30)34)18-21-9-11-23(12-10-21)26(32)29-14-4-2-3-5-15-29/h6-8,13,16-17,21,23H,2-5,9-12,14-15,18-19H2,1H3
InChIKeyKARQUUYSPRBIGF-UHFFFAOYSA-N
XLogP4.79
TPSA64.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.67
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(2-fluorophenyl)methyl]-3-[[4-(pyrrolidine-1-carbonyl)cyclohexyl]methyl]thieno[3,2-d]pyrimidine-2,4-dione
CID 20952432
N-methyl-4-[[1-[(4-methylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxamide
CID 8721678
N-butyl-4-[[1-[(3-chlorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxamide
CID 18592204
4-[[1-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]-N-propylcyclohexane-1-carboxamide
CID 20952422
4-[[1-[(2,5-dimethylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]-N-pentylcyclohexane-1-carboxamide
CID 16804753
N-(4-methoxyphenyl)-4-[1-[(3-methylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]butanamide
CID 12004757
N-butyl-4-[[1-[(2-methylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxamide
CID 16813300
1-(cyclopropylmethyl)-3-[(4-methoxyphenyl)methyl]thieno[3,2-d]pyrimidine-2,4-dione
CID 155977207
1-benzyl-3-(3-methylphenyl)thieno[3,2-d]pyrimidine-2,4-dione
CID 53331547
2-(cyclopropanecarbonyl)-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
CID 45245252
CID 164984844
CID 164984844
3-(3-methylphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-d]pyrimidine-2,4-dione
CID 53331572

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(azepane-1-carbonyl)cyclohexyl]methyl]-1-[(3-methylphenyl)methyl]thieno[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 3-[[4-(azepane-1-carbonyl)cyclohexyl]methyl]-1-[(3-methylphenyl)methyl]thieno[3,2-d]pyrimidine-2,4-dione (CID 20952445) is 3-[[4-(azepane-1-carbonyl)cyclohexyl]methyl]-1-[(3-methylphenyl)methyl]thieno[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 3-[[4-(azepane-1-carbonyl)cyclohexyl]methyl]-1-[(3-methylphenyl)methyl]thieno[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 3-[[4-(azepane-1-carbonyl)cyclohexyl]methyl]-1-[(3-methylphenyl)methyl]thieno[3,2-d]pyrimidine-2,4-dione is Cc1cccc(Cn2c(=O)n(CC3CCC(C(=O)N4CCCCCC4)CC3)c(=O)c3sccc32)c1.
What is the InChIKey of 3-[[4-(azepane-1-carbonyl)cyclohexyl]methyl]-1-[(3-methylphenyl)methyl]thieno[3,2-d]pyrimidine-2,4-dione?
The InChIKey is KARQUUYSPRBIGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O3S/c1-20-7-6-8-22(17-20)19-30-24-13-16-35-25(24)27(33)31(28(30)34)18-21-9-11-23(12-10-21)26(32)29-14-4-2-3-5-15-29/h6-8,13,16-17,21,23H,2-5,9-12,14-15,18-19H2,1H3.
What are the key properties of 3-[[4-(azepane-1-carbonyl)cyclohexyl]methyl]-1-[(3-methylphenyl)methyl]thieno[3,2-d]pyrimidine-2,4-dione?
3-[[4-(azepane-1-carbonyl)cyclohexyl]methyl]-1-[(3-methylphenyl)methyl]thieno[3,2-d]pyrimidine-2,4-dione has a molecular weight of 493.67 g/mol, XLogP of 4.79, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(azepane-1-carbonyl)cyclohexyl]methyl]-1-[(3-methylphenyl)methyl]thieno[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 20952445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).