N-butyl-4-[[1-[(3-chlorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxamide

C25H30ClN3O3S — CID 18592204

IUPACN-butyl-4-[[1-[(3-chlorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxamide
SMILESCCCCNC(=O)C1CCC(Cn2c(=O)c3sccc3n(Cc3cccc(Cl)c3)c2=O)CC1
InChIInChI=1S/C25H30ClN3O3S/c1-2-3-12-27-23(30)19-9-7-17(8-10-19)15-29-24(31)22-21(11-13-33-22)28(25(29)32)16-18-5-4-6-20(26)14-18/h4-6,11,13-14,17,19H,2-3,7-10,12,15-16H2,1H3,(H,27,30)
InChIKeyRPFWSUADQCIEIB-UHFFFAOYSA-N
MW488.05 g/mol
LogP4.65
Rot. Bonds8

About N-butyl-4-[[1-[(3-chlorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxamide

N-butyl-4-[[1-[(3-chlorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxamide (PubChem CID 18592204) has the molecular formula C25H30ClN3O3S and a molecular weight of 488.05 g/mol. Its IUPAC name is N-butyl-4-[[1-[(3-chlorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-butyl-4-[[1-[(3-chlorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxamide
PubChem CID18592204
Molecular FormulaC25H30ClN3O3S
Molecular Weight488.05 g/mol
Exact Mass487.17
IUPAC NameN-butyl-4-[[1-[(3-chlorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxamide
SMILESCCCCNC(=O)C1CCC(Cn2c(=O)c3sccc3n(Cc3cccc(Cl)c3)c2=O)CC1
InChIInChI=1S/C25H30ClN3O3S/c1-2-3-12-27-23(30)19-9-7-17(8-10-19)15-29-24(31)22-21(11-13-33-22)28(25(29)32)16-18-5-4-6-20(26)14-18/h4-6,11,13-14,17,19H,2-3,7-10,12,15-16H2,1H3,(H,27,30)
InChIKeyRPFWSUADQCIEIB-UHFFFAOYSA-N
XLogP4.65
TPSA73.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.05
LogP ≤ 54.65
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
4-[[1-[(2,5-dimethylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]-N-pentylcyclohexane-1-carboxamide
CID 16804753
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
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
3-[[4-(azepane-1-carbonyl)cyclohexyl]methyl]-1-[(3-methylphenyl)methyl]thieno[3,2-d]pyrimidine-2,4-dione
CID 20952445
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
N-[(2-chlorophenyl)methyl]-6-[1-[(3-chlorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide
CID 18559083
1-[(3-chlorophenyl)methyl]-3-(furan-2-ylmethyl)thieno[3,2-d]pyrimidine-2,4-dione
CID 6486152
N-(1,3-benzodioxol-5-ylmethyl)-6-[1-[(3-chlorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide
CID 22428168

Frequently Asked Questions

What is the IUPAC name of N-butyl-4-[[1-[(3-chlorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxamide?
The IUPAC name of N-butyl-4-[[1-[(3-chlorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxamide (CID 18592204) is N-butyl-4-[[1-[(3-chlorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxamide.
What is the SMILES notation for N-butyl-4-[[1-[(3-chlorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxamide?
The canonical SMILES for N-butyl-4-[[1-[(3-chlorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxamide is CCCCNC(=O)C1CCC(Cn2c(=O)c3sccc3n(Cc3cccc(Cl)c3)c2=O)CC1.
What is the InChIKey of N-butyl-4-[[1-[(3-chlorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxamide?
The InChIKey is RPFWSUADQCIEIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN3O3S/c1-2-3-12-27-23(30)19-9-7-17(8-10-19)15-29-24(31)22-21(11-13-33-22)28(25(29)32)16-18-5-4-6-20(26)14-18/h4-6,11,13-14,17,19H,2-3,7-10,12,15-16H2,1H3,(H,27,30).
What are the key properties of N-butyl-4-[[1-[(3-chlorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxamide?
N-butyl-4-[[1-[(3-chlorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxamide has a molecular weight of 488.05 g/mol, XLogP of 4.65, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-[[1-[(3-chlorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 18592204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).