N-benzyl-6-[1-[(3-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide

C26H26FN3O3S — CID 22428299

IUPACN-benzyl-6-[1-[(3-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide
SMILESO=C(CCCCCn1c(=O)c2sccc2n(Cc2cccc(F)c2)c1=O)NCc1ccccc1
InChIInChI=1S/C26H26FN3O3S/c27-21-11-7-10-20(16-21)18-30-22-13-15-34-24(22)25(32)29(26(30)33)14-6-2-5-12-23(31)28-17-19-8-3-1-4-9-19/h1,3-4,7-11,13,15-16H,2,5-6,12,14,17-18H2,(H,28,31)
InChIKeyIMRLHFUDPLFIEJ-UHFFFAOYSA-N
MW479.58 g/mol
LogP4.29
Rot. Bonds10

About N-benzyl-6-[1-[(3-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide

N-benzyl-6-[1-[(3-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide (PubChem CID 22428299) has the molecular formula C26H26FN3O3S and a molecular weight of 479.58 g/mol. Its IUPAC name is N-benzyl-6-[1-[(3-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide.

Molecular Properties

Compound NameN-benzyl-6-[1-[(3-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide
PubChem CID22428299
Molecular FormulaC26H26FN3O3S
Molecular Weight479.58 g/mol
Exact Mass479.17
IUPAC NameN-benzyl-6-[1-[(3-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide
SMILESO=C(CCCCCn1c(=O)c2sccc2n(Cc2cccc(F)c2)c1=O)NCc1ccccc1
InChIInChI=1S/C26H26FN3O3S/c27-21-11-7-10-20(16-21)18-30-22-13-15-34-24(22)25(32)29(26(30)33)14-6-2-5-12-23(31)28-17-19-8-3-1-4-9-19/h1,3-4,7-11,13,15-16H,2,5-6,12,14,17-18H2,(H,28,31)
InChIKeyIMRLHFUDPLFIEJ-UHFFFAOYSA-N
XLogP4.29
TPSA73.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 54.29
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-[(4-fluorophenyl)methyl]-6-[1-[(2-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide
CID 22428314
N-[(2-chlorophenyl)methyl]-6-[1-[(3-chlorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide
CID 18559083
4-[1-[(4-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-[(4-methylphenyl)methyl]butanamide
CID 22428126
N-(1,3-benzodioxol-5-ylmethyl)-6-[1-[(4-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide
CID 22428170
N-(1,3-benzodioxol-5-ylmethyl)-6-[1-[(3-chlorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide
CID 22428168
N-[(2-chlorophenyl)methyl]-6-[1-[(3-nitrophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide
CID 46246501
N-[(2-chlorophenyl)methyl]-6-[1-[(4-chlorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide
CID 2134757
N-[(4-fluorophenyl)methyl]-6-[1-[(5-formyl-2-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide
CID 18559113
N-(1,3-benzodioxol-5-ylmethyl)-6-[1-[2-(4-fluorophenyl)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide
CID 46246490
4-[1-(2-amino-2-oxoethyl)-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-[(4-methylphenyl)methyl]butanamide
CID 15992023
N-(1,3-benzodioxol-5-ylmethyl)-6-[2,4-dioxo-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]thieno[3,2-d]pyrimidin-3-yl]hexanamide
CID 46246516
N-(4-methoxyphenyl)-4-[1-[(3-methylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]butanamide
CID 12004757

Frequently Asked Questions

What is the IUPAC name of N-benzyl-6-[1-[(3-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide?
The IUPAC name of N-benzyl-6-[1-[(3-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide (CID 22428299) is N-benzyl-6-[1-[(3-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide.
What is the SMILES notation for N-benzyl-6-[1-[(3-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide?
The canonical SMILES for N-benzyl-6-[1-[(3-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide is O=C(CCCCCn1c(=O)c2sccc2n(Cc2cccc(F)c2)c1=O)NCc1ccccc1.
What is the InChIKey of N-benzyl-6-[1-[(3-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide?
The InChIKey is IMRLHFUDPLFIEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN3O3S/c27-21-11-7-10-20(16-21)18-30-22-13-15-34-24(22)25(32)29(26(30)33)14-6-2-5-12-23(31)28-17-19-8-3-1-4-9-19/h1,3-4,7-11,13,15-16H,2,5-6,12,14,17-18H2,(H,28,31).
What are the key properties of N-benzyl-6-[1-[(3-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide?
N-benzyl-6-[1-[(3-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide has a molecular weight of 479.58 g/mol, XLogP of 4.29, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-6-[1-[(3-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide is sourced from PubChem (CID 22428299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).