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

C22H19ClFN3O3S — CID 75255598

IUPACN-[(2-chlorophenyl)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)NCc1ccccc1Cl
InChIInChI=1S/C22H19ClFN3O3S/c23-16-7-3-1-5-14(16)11-25-19(28)13-26-18-9-10-31-20(18)21(29)27(22(26)30)12-15-6-2-4-8-17(15)24/h1-10,18,20H,11-13H2,(H,25,28)
InChIKeyPFZOJXQSUXIPFR-UHFFFAOYSA-N
MW459.93 g/mol
LogP3.56
Rot. Bonds6

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

N-[(2-chlorophenyl)methyl]-2-[3-[(2-fluorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetamide (PubChem CID 75255598) has the molecular formula C22H19ClFN3O3S and a molecular weight of 459.93 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-2-[3-[(2-fluorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-2-[3-[(2-fluorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetamide
PubChem CID75255598
Molecular FormulaC22H19ClFN3O3S
Molecular Weight459.93 g/mol
Exact Mass459.08
IUPAC NameN-[(2-chlorophenyl)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)NCc1ccccc1Cl
InChIInChI=1S/C22H19ClFN3O3S/c23-16-7-3-1-5-14(16)11-25-19(28)13-26-18-9-10-31-20(18)21(29)27(22(26)30)12-15-6-2-4-8-17(15)24/h1-10,18,20H,11-13H2,(H,25,28)
InChIKeyPFZOJXQSUXIPFR-UHFFFAOYSA-N
XLogP3.56
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.93
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-2-[3-[(2-fluorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-2-[3-[(2-fluorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetamide (CID 75255598) is N-[(2-chlorophenyl)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-[(2-chlorophenyl)methyl]-2-[3-[(2-fluorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetamide?
The canonical SMILES for N-[(2-chlorophenyl)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)NCc1ccccc1Cl.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-2-[3-[(2-fluorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetamide?
The InChIKey is PFZOJXQSUXIPFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClFN3O3S/c23-16-7-3-1-5-14(16)11-25-19(28)13-26-18-9-10-31-20(18)21(29)27(22(26)30)12-15-6-2-4-8-17(15)24/h1-10,18,20H,11-13H2,(H,25,28).
What are the key properties of N-[(2-chlorophenyl)methyl]-2-[3-[(2-fluorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetamide?
N-[(2-chlorophenyl)methyl]-2-[3-[(2-fluorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetamide has a molecular weight of 459.93 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-2-[3-[(2-fluorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetamide is sourced from PubChem (CID 75255598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).