N-(1,3-benzodioxol-5-ylmethyl)-3-[1-[(2-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]propanamide

C24H20FN3O5S — CID 15989000

IUPACN-(1,3-benzodioxol-5-ylmethyl)-3-[1-[(2-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]propanamide
SMILESO=C(CCn1c(=O)c2sccc2n(Cc2ccccc2F)c1=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C24H20FN3O5S/c25-17-4-2-1-3-16(17)13-28-18-8-10-34-22(18)23(30)27(24(28)31)9-7-21(29)26-12-15-5-6-19-20(11-15)33-14-32-19/h1-6,8,10-11H,7,9,12-14H2,(H,26,29)
InChIKeyMVGYJHVSJWAWDP-UHFFFAOYSA-N
MW481.51 g/mol
LogP2.85
Rot. Bonds7

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

N-(1,3-benzodioxol-5-ylmethyl)-3-[1-[(2-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]propanamide (PubChem CID 15989000) has the molecular formula C24H20FN3O5S and a molecular weight of 481.51 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-3-[1-[(2-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]propanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-3-[1-[(2-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]propanamide
PubChem CID15989000
Molecular FormulaC24H20FN3O5S
Molecular Weight481.51 g/mol
Exact Mass481.11
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-3-[1-[(2-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]propanamide
SMILESO=C(CCn1c(=O)c2sccc2n(Cc2ccccc2F)c1=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C24H20FN3O5S/c25-17-4-2-1-3-16(17)13-28-18-8-10-34-22(18)23(30)27(24(28)31)9-7-21(29)26-12-15-5-6-19-20(11-15)33-14-32-19/h1-6,8,10-11H,7,9,12-14H2,(H,26,29)
InChIKeyMVGYJHVSJWAWDP-UHFFFAOYSA-N
XLogP2.85
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.51
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-[1-[(2-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]propanamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-[1-[(2-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]propanamide (CID 15989000) is N-(1,3-benzodioxol-5-ylmethyl)-3-[1-[(2-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]propanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-3-[1-[(2-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]propanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-3-[1-[(2-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]propanamide is O=C(CCn1c(=O)c2sccc2n(Cc2ccccc2F)c1=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-3-[1-[(2-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]propanamide?
The InChIKey is MVGYJHVSJWAWDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN3O5S/c25-17-4-2-1-3-16(17)13-28-18-8-10-34-22(18)23(30)27(24(28)31)9-7-21(29)26-12-15-5-6-19-20(11-15)33-14-32-19/h1-6,8,10-11H,7,9,12-14H2,(H,26,29).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-3-[1-[(2-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]propanamide?
N-(1,3-benzodioxol-5-ylmethyl)-3-[1-[(2-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]propanamide has a molecular weight of 481.51 g/mol, XLogP of 2.85, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-3-[1-[(2-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]propanamide is sourced from PubChem (CID 15989000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).