N-[(3-chloro-4-fluorophenyl)methyl]-2-[3-[(2-fluorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetamide

C22H18ClF2N3O3S — CID 75255694

IUPACN-[(3-chloro-4-fluorophenyl)methyl]-2-[3-[(2-fluorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetamide
SMILESO=C(CN1C(=O)N(Cc2ccccc2F)C(=O)C2SC=CC21)NCc1ccc(F)c(Cl)c1
InChIInChI=1S/C22H18ClF2N3O3S/c23-15-9-13(5-6-17(15)25)10-26-19(29)12-27-18-7-8-32-20(18)21(30)28(22(27)31)11-14-3-1-2-4-16(14)24/h1-9,18,20H,10-12H2,(H,26,29)
InChIKeyQNDMMPOVEADTGG-UHFFFAOYSA-N
MW477.92 g/mol
LogP3.70
Rot. Bonds6

About N-[(3-chloro-4-fluorophenyl)methyl]-2-[3-[(2-fluorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetamide

N-[(3-chloro-4-fluorophenyl)methyl]-2-[3-[(2-fluorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetamide (PubChem CID 75255694) has the molecular formula C22H18ClF2N3O3S and a molecular weight of 477.92 g/mol. Its IUPAC name is N-[(3-chloro-4-fluorophenyl)methyl]-2-[3-[(2-fluorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetamide.

Molecular Properties

Compound NameN-[(3-chloro-4-fluorophenyl)methyl]-2-[3-[(2-fluorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetamide
PubChem CID75255694
Molecular FormulaC22H18ClF2N3O3S
Molecular Weight477.92 g/mol
Exact Mass477.07
IUPAC NameN-[(3-chloro-4-fluorophenyl)methyl]-2-[3-[(2-fluorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetamide
SMILESO=C(CN1C(=O)N(Cc2ccccc2F)C(=O)C2SC=CC21)NCc1ccc(F)c(Cl)c1
InChIInChI=1S/C22H18ClF2N3O3S/c23-15-9-13(5-6-17(15)25)10-26-19(29)12-27-18-7-8-32-20(18)21(30)28(22(27)31)11-14-3-1-2-4-16(14)24/h1-9,18,20H,10-12H2,(H,26,29)
InChIKeyQNDMMPOVEADTGG-UHFFFAOYSA-N
XLogP3.70
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.92
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-2-[3-[(2-fluorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetamide?
The IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-2-[3-[(2-fluorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetamide (CID 75255694) is N-[(3-chloro-4-fluorophenyl)methyl]-2-[3-[(2-fluorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetamide.
What is the SMILES notation for N-[(3-chloro-4-fluorophenyl)methyl]-2-[3-[(2-fluorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetamide?
The canonical SMILES for N-[(3-chloro-4-fluorophenyl)methyl]-2-[3-[(2-fluorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetamide is O=C(CN1C(=O)N(Cc2ccccc2F)C(=O)C2SC=CC21)NCc1ccc(F)c(Cl)c1.
What is the InChIKey of N-[(3-chloro-4-fluorophenyl)methyl]-2-[3-[(2-fluorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetamide?
The InChIKey is QNDMMPOVEADTGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF2N3O3S/c23-15-9-13(5-6-17(15)25)10-26-19(29)12-27-18-7-8-32-20(18)21(30)28(22(27)31)11-14-3-1-2-4-16(14)24/h1-9,18,20H,10-12H2,(H,26,29).
What are the key properties of N-[(3-chloro-4-fluorophenyl)methyl]-2-[3-[(2-fluorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetamide?
N-[(3-chloro-4-fluorophenyl)methyl]-2-[3-[(2-fluorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetamide has a molecular weight of 477.92 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-fluorophenyl)methyl]-2-[3-[(2-fluorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetamide is sourced from PubChem (CID 75255694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).