4-[[1-[(2,5-dimethylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]-N-pentylcyclohexane-1-carboxamide

C28H37N3O3S — CID 16804753

IUPAC4-[[1-[(2,5-dimethylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]-N-pentylcyclohexane-1-carboxamide
SMILESCCCCCNC(=O)C1CCC(Cn2c(=O)c3sccc3n(Cc3cc(C)ccc3C)c2=O)CC1
InChIInChI=1S/C28H37N3O3S/c1-4-5-6-14-29-26(32)22-11-9-21(10-12-22)17-31-27(33)25-24(13-15-35-25)30(28(31)34)18-23-16-19(2)7-8-20(23)3/h7-8,13,15-16,21-22H,4-6,9-12,14,17-18H2,1-3H3,(H,29,32)
InChIKeySEJZSUVERJONPW-UHFFFAOYSA-N
MW495.69 g/mol
LogP5.00
Rot. Bonds9

About 4-[[1-[(2,5-dimethylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]-N-pentylcyclohexane-1-carboxamide

4-[[1-[(2,5-dimethylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]-N-pentylcyclohexane-1-carboxamide (PubChem CID 16804753) has the molecular formula C28H37N3O3S and a molecular weight of 495.69 g/mol. Its IUPAC name is 4-[[1-[(2,5-dimethylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]-N-pentylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[[1-[(2,5-dimethylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]-N-pentylcyclohexane-1-carboxamide
PubChem CID16804753
Molecular FormulaC28H37N3O3S
Molecular Weight495.69 g/mol
Exact Mass495.26
IUPAC Name4-[[1-[(2,5-dimethylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]-N-pentylcyclohexane-1-carboxamide
SMILESCCCCCNC(=O)C1CCC(Cn2c(=O)c3sccc3n(Cc3cc(C)ccc3C)c2=O)CC1
InChIInChI=1S/C28H37N3O3S/c1-4-5-6-14-29-26(32)22-11-9-21(10-12-22)17-31-27(33)25-24(13-15-35-25)30(28(31)34)18-23-16-19(2)7-8-20(23)3/h7-8,13,15-16,21-22H,4-6,9-12,14,17-18H2,1-3H3,(H,29,32)
InChIKeySEJZSUVERJONPW-UHFFFAOYSA-N
XLogP5.00
TPSA73.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.69
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-4-[[1-[(2-methylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxamide
CID 16813300
4-[[1-[(4-methylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]-N-propylcyclohexane-1-carboxamide
CID 16875747
N-butyl-4-[[1-[(3-chlorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxamide
CID 18592204
4-[(2,4-dioxo-1-propylthieno[3,2-d]pyrimidin-3-yl)methyl]-N-propylcyclohexane-1-carboxamide
CID 46341744
N-methyl-4-[[1-[(4-methylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxamide
CID 8721678
1-[(2,5-dimethylphenyl)methyl]-3-ethylthieno[3,2-d]pyrimidine-2,4-dione
CID 6486275
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-[(4-methylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]-N-propan-2-ylcyclohexane-1-carboxamide
CID 18592243
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-[[4-(azepane-1-carbonyl)cyclohexyl]methyl]-1-[(3-methylphenyl)methyl]thieno[3,2-d]pyrimidine-2,4-dione
CID 20952445
1-[(2-fluorophenyl)methyl]-3-[[4-(pyrrolidine-1-carbonyl)cyclohexyl]methyl]thieno[3,2-d]pyrimidine-2,4-dione
CID 20952432
4-[[1-[(2-methylphenyl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-(2-phenylethyl)cyclohexane-1-carboxamide
CID 12006068

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[(2,5-dimethylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]-N-pentylcyclohexane-1-carboxamide?
The IUPAC name of 4-[[1-[(2,5-dimethylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]-N-pentylcyclohexane-1-carboxamide (CID 16804753) is 4-[[1-[(2,5-dimethylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]-N-pentylcyclohexane-1-carboxamide.
What is the SMILES notation for 4-[[1-[(2,5-dimethylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]-N-pentylcyclohexane-1-carboxamide?
The canonical SMILES for 4-[[1-[(2,5-dimethylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]-N-pentylcyclohexane-1-carboxamide is CCCCCNC(=O)C1CCC(Cn2c(=O)c3sccc3n(Cc3cc(C)ccc3C)c2=O)CC1.
What is the InChIKey of 4-[[1-[(2,5-dimethylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]-N-pentylcyclohexane-1-carboxamide?
The InChIKey is SEJZSUVERJONPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O3S/c1-4-5-6-14-29-26(32)22-11-9-21(10-12-22)17-31-27(33)25-24(13-15-35-25)30(28(31)34)18-23-16-19(2)7-8-20(23)3/h7-8,13,15-16,21-22H,4-6,9-12,14,17-18H2,1-3H3,(H,29,32).
What are the key properties of 4-[[1-[(2,5-dimethylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]-N-pentylcyclohexane-1-carboxamide?
4-[[1-[(2,5-dimethylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]-N-pentylcyclohexane-1-carboxamide has a molecular weight of 495.69 g/mol, XLogP of 5.00, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[(2,5-dimethylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]-N-pentylcyclohexane-1-carboxamide is sourced from PubChem (CID 16804753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).