N-butyl-4-[[1-[(4-chlorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxamide

C25H32ClN3O3S — CID 73452987

IUPACN-butyl-4-[[1-[(4-chlorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxamide
SMILESCCCCNC(=O)C1CCC(CN2C(=O)C3SC=CC3N(Cc3ccc(Cl)cc3)C2=O)CC1
InChIInChI=1S/C25H32ClN3O3S/c1-2-3-13-27-23(30)19-8-4-17(5-9-19)16-29-24(31)22-21(12-14-33-22)28(25(29)32)15-18-6-10-20(26)11-7-18/h6-7,10-12,14,17,19,21-22H,2-5,8-9,13,15-16H2,1H3,(H,27,30)
InChIKeyVCTFQNPZFUVALS-UHFFFAOYSA-N
MW490.07 g/mol
LogP4.82
Rot. Bonds8

About N-butyl-4-[[1-[(4-chlorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxamide

N-butyl-4-[[1-[(4-chlorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxamide (PubChem CID 73452987) has the molecular formula C25H32ClN3O3S and a molecular weight of 490.07 g/mol. Its IUPAC name is N-butyl-4-[[1-[(4-chlorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-butyl-4-[[1-[(4-chlorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxamide
PubChem CID73452987
Molecular FormulaC25H32ClN3O3S
Molecular Weight490.07 g/mol
Exact Mass489.19
IUPAC NameN-butyl-4-[[1-[(4-chlorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxamide
SMILESCCCCNC(=O)C1CCC(CN2C(=O)C3SC=CC3N(Cc3ccc(Cl)cc3)C2=O)CC1
InChIInChI=1S/C25H32ClN3O3S/c1-2-3-13-27-23(30)19-8-4-17(5-9-19)16-29-24(31)22-21(12-14-33-22)28(25(29)32)15-18-6-10-20(26)11-7-18/h6-7,10-12,14,17,19,21-22H,2-5,8-9,13,15-16H2,1H3,(H,27,30)
InChIKeyVCTFQNPZFUVALS-UHFFFAOYSA-N
XLogP4.82
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.07
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[1-[(4-fluorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-3-yl]methyl]-N-(3-methylbutyl)cyclohexane-1-carboxamide
CID 73452975
4-[[1-[(2-chloro-6-fluorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-3-yl]methyl]-N-methylcyclohexane-1-carboxamide
CID 73453031
N-butyl-4-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carboxamide
CID 145076971
N-butyl-4-[[1-[(3-chlorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxamide
CID 18592204
N-[(2-chlorophenyl)methyl]-2-[3-[(4-ethoxyphenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetamide
CID 75256180
1-N,4-N-bis[2-(4-chlorophenyl)ethyl]cyclohexane-1,4-dicarboxamide
CID 26644708
4-butyl-N-[2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]ethyl]cyclohexane-1-carboxamide
CID 35574129
4-[[1-[(2-chlorophenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]methyl]-N-(2-phenylethyl)cyclohexane-1-carboxamide
CID 73175942
N-butyl-1-[(4-fluorophenyl)methyl]piperidine-4-carboxamide
CID 25249272
1-N-butyl-4-N-[(4-methylphenyl)methyl]cyclohexane-1,4-dicarboxamide
CID 109145059
3-[(3,4-dimethylphenyl)methyl]-1-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]-4a,7a-dihydrothieno[3,2-d]pyrimidine-2,4-dione
CID 75255842
4-[[1-[(4-methylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]-N-propylcyclohexane-1-carboxamide
CID 16875747

Frequently Asked Questions

What is the IUPAC name of N-butyl-4-[[1-[(4-chlorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxamide?
The IUPAC name of N-butyl-4-[[1-[(4-chlorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxamide (CID 73452987) is N-butyl-4-[[1-[(4-chlorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxamide.
What is the SMILES notation for N-butyl-4-[[1-[(4-chlorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxamide?
The canonical SMILES for N-butyl-4-[[1-[(4-chlorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxamide is CCCCNC(=O)C1CCC(CN2C(=O)C3SC=CC3N(Cc3ccc(Cl)cc3)C2=O)CC1.
What is the InChIKey of N-butyl-4-[[1-[(4-chlorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxamide?
The InChIKey is VCTFQNPZFUVALS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClN3O3S/c1-2-3-13-27-23(30)19-8-4-17(5-9-19)16-29-24(31)22-21(12-14-33-22)28(25(29)32)15-18-6-10-20(26)11-7-18/h6-7,10-12,14,17,19,21-22H,2-5,8-9,13,15-16H2,1H3,(H,27,30).
What are the key properties of N-butyl-4-[[1-[(4-chlorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxamide?
N-butyl-4-[[1-[(4-chlorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxamide has a molecular weight of 490.07 g/mol, XLogP of 4.82, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-[[1-[(4-chlorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 73452987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).