4-[[1-[(4-methylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]-N-propylcyclohexane-1-carboxamide

C25H31N3O3S — CID 16875747

IUPAC4-[[1-[(4-methylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]-N-propylcyclohexane-1-carboxamide
SMILESCCCNC(=O)C1CCC(Cn2c(=O)c3sccc3n(Cc3ccc(C)cc3)c2=O)CC1
InChIInChI=1S/C25H31N3O3S/c1-3-13-26-23(29)20-10-8-19(9-11-20)16-28-24(30)22-21(12-14-32-22)27(25(28)31)15-18-6-4-17(2)5-7-18/h4-7,12,14,19-20H,3,8-11,13,15-16H2,1-2H3,(H,26,29)
InChIKeyJGHUDRAWNXSCFR-UHFFFAOYSA-N
MW453.61 g/mol
LogP3.91
Rot. Bonds7

About 4-[[1-[(4-methylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]-N-propylcyclohexane-1-carboxamide

4-[[1-[(4-methylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]-N-propylcyclohexane-1-carboxamide (PubChem CID 16875747) has the molecular formula C25H31N3O3S and a molecular weight of 453.61 g/mol. Its IUPAC name is 4-[[1-[(4-methylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]-N-propylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[[1-[(4-methylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]-N-propylcyclohexane-1-carboxamide
PubChem CID16875747
Molecular FormulaC25H31N3O3S
Molecular Weight453.61 g/mol
Exact Mass453.21
IUPAC Name4-[[1-[(4-methylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]-N-propylcyclohexane-1-carboxamide
SMILESCCCNC(=O)C1CCC(Cn2c(=O)c3sccc3n(Cc3ccc(C)cc3)c2=O)CC1
InChIInChI=1S/C25H31N3O3S/c1-3-13-26-23(29)20-10-8-19(9-11-20)16-28-24(30)22-21(12-14-32-22)27(25(28)31)15-18-6-4-17(2)5-7-18/h4-7,12,14,19-20H,3,8-11,13,15-16H2,1-2H3,(H,26,29)
InChIKeyJGHUDRAWNXSCFR-UHFFFAOYSA-N
XLogP3.91
TPSA73.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.61
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-methyl-4-[[1-[(4-methylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxamide
CID 8721678
4-[(2,4-dioxo-1-propylthieno[3,2-d]pyrimidin-3-yl)methyl]-N-propylcyclohexane-1-carboxamide
CID 46341744
4-[[1-[(4-methylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]-N-propan-2-ylcyclohexane-1-carboxamide
CID 18592243
4-[[1-[(2,5-dimethylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]-N-pentylcyclohexane-1-carboxamide
CID 16804753
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
N-butyl-4-[[1-[(2-methylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxamide
CID 16813300
4-[[1-[2-[(2,3-dimethoxyphenyl)methylamino]-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]-N-propylcyclohexane-1-carboxamide
CID 15988498
3-ethyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrimidine-2,4-dione
CID 6486274
3-[[4-(azepane-1-carbonyl)cyclohexyl]methyl]-1-[(3-methylphenyl)methyl]thieno[3,2-d]pyrimidine-2,4-dione
CID 20952445
1-(cyclopropylmethyl)-3-[(4-methoxyphenyl)methyl]thieno[3,2-d]pyrimidine-2,4-dione
CID 155977207
4-[1-[(4-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-[(4-methylphenyl)methyl]butanamide
CID 22428126

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[(4-methylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]-N-propylcyclohexane-1-carboxamide?
The IUPAC name of 4-[[1-[(4-methylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]-N-propylcyclohexane-1-carboxamide (CID 16875747) is 4-[[1-[(4-methylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]-N-propylcyclohexane-1-carboxamide.
What is the SMILES notation for 4-[[1-[(4-methylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]-N-propylcyclohexane-1-carboxamide?
The canonical SMILES for 4-[[1-[(4-methylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]-N-propylcyclohexane-1-carboxamide is CCCNC(=O)C1CCC(Cn2c(=O)c3sccc3n(Cc3ccc(C)cc3)c2=O)CC1.
What is the InChIKey of 4-[[1-[(4-methylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]-N-propylcyclohexane-1-carboxamide?
The InChIKey is JGHUDRAWNXSCFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O3S/c1-3-13-26-23(29)20-10-8-19(9-11-20)16-28-24(30)22-21(12-14-32-22)27(25(28)31)15-18-6-4-17(2)5-7-18/h4-7,12,14,19-20H,3,8-11,13,15-16H2,1-2H3,(H,26,29).
What are the key properties of 4-[[1-[(4-methylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]-N-propylcyclohexane-1-carboxamide?
4-[[1-[(4-methylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]-N-propylcyclohexane-1-carboxamide has a molecular weight of 453.61 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[(4-methylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]-N-propylcyclohexane-1-carboxamide is sourced from PubChem (CID 16875747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).