N-(1,3-benzodioxol-5-ylmethyl)-6-[1-[2-(4-fluorophenyl)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide

C28H26FN3O6S — CID 46246490

IUPACN-(1,3-benzodioxol-5-ylmethyl)-6-[1-[2-(4-fluorophenyl)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide
SMILESO=C(CCCCCn1c(=O)c2sccc2n(CC(=O)c2ccc(F)cc2)c1=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C28H26FN3O6S/c29-20-8-6-19(7-9-20)22(33)16-32-21-11-13-39-26(21)27(35)31(28(32)36)12-3-1-2-4-25(34)30-15-18-5-10-23-24(14-18)38-17-37-23/h5-11,13-14H,1-4,12,15-17H2,(H,30,34)
InChIKeyLAAZRICPPGYVBC-UHFFFAOYSA-N
MW551.60 g/mol
LogP3.85
Rot. Bonds11

About N-(1,3-benzodioxol-5-ylmethyl)-6-[1-[2-(4-fluorophenyl)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide

N-(1,3-benzodioxol-5-ylmethyl)-6-[1-[2-(4-fluorophenyl)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide (PubChem CID 46246490) has the molecular formula C28H26FN3O6S and a molecular weight of 551.60 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-6-[1-[2-(4-fluorophenyl)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-6-[1-[2-(4-fluorophenyl)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide
PubChem CID46246490
Molecular FormulaC28H26FN3O6S
Molecular Weight551.60 g/mol
Exact Mass551.15
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-6-[1-[2-(4-fluorophenyl)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide
SMILESO=C(CCCCCn1c(=O)c2sccc2n(CC(=O)c2ccc(F)cc2)c1=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C28H26FN3O6S/c29-20-8-6-19(7-9-20)22(33)16-32-21-11-13-39-26(21)27(35)31(28(32)36)12-3-1-2-4-25(34)30-15-18-5-10-23-24(14-18)38-17-37-23/h5-11,13-14H,1-4,12,15-17H2,(H,30,34)
InChIKeyLAAZRICPPGYVBC-UHFFFAOYSA-N
XLogP3.85
TPSA108.63 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.60
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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-[2-(diethylamino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide
CID 15989069
N-(1,3-benzodioxol-5-ylmethyl)-6-[1-(3,3-dimethyl-2-oxobutyl)-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide
CID 15989111
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-(1,3-benzodioxol-5-ylmethyl)-6-[1-[(3-chlorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide
CID 22428168
N-(1,3-benzodioxol-5-ylmethyl)-3-[1-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]propanamide
CID 46246440
N-(1,3-benzodioxol-5-ylmethyl)-5-(4-fluorophenyl)-5-oxopentanamide
CID 110298086
N-[(4-fluorophenyl)methyl]-6-[1-[(2-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide
CID 22428314
4-[1-[(4-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-[(4-methylphenyl)methyl]butanamide
CID 22428126
N-[(4-fluorophenyl)methyl]-6-[1-[(5-formyl-2-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide
CID 18559113
N-benzyl-6-[1-[(3-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide
CID 22428299
3-[1-(2-amino-2-oxoethyl)-2,4-dioxoquinazolin-3-yl]-N-(1,3-benzodioxol-5-ylmethyl)propanamide
CID 15994279

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-6-[1-[2-(4-fluorophenyl)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide?
The IUPAC name of 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) is N-(1,3-benzodioxol-5-ylmethyl)-6-[1-[2-(4-fluorophenyl)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-6-[1-[2-(4-fluorophenyl)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-6-[1-[2-(4-fluorophenyl)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide is O=C(CCCCCn1c(=O)c2sccc2n(CC(=O)c2ccc(F)cc2)c1=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-6-[1-[2-(4-fluorophenyl)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide?
The InChIKey is LAAZRICPPGYVBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN3O6S/c29-20-8-6-19(7-9-20)22(33)16-32-21-11-13-39-26(21)27(35)31(28(32)36)12-3-1-2-4-25(34)30-15-18-5-10-23-24(14-18)38-17-37-23/h5-11,13-14H,1-4,12,15-17H2,(H,30,34).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-6-[1-[2-(4-fluorophenyl)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide?
N-(1,3-benzodioxol-5-ylmethyl)-6-[1-[2-(4-fluorophenyl)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide has a molecular weight of 551.60 g/mol, XLogP of 3.85, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-6-[1-[2-(4-fluorophenyl)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide is sourced from PubChem (CID 46246490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).