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

C23H21ClFN3O3S — CID 75284201

IUPACN-[2-(4-chlorophenyl)ethyl]-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)NCCc1ccc(Cl)cc1
InChIInChI=1S/C23H21ClFN3O3S/c24-17-7-5-15(6-8-17)9-11-26-20(29)14-27-19-10-12-32-21(19)22(30)28(23(27)31)13-16-3-1-2-4-18(16)25/h1-8,10,12,19,21H,9,11,13-14H2,(H,26,29)
InChIKeySYZRKBJVTKRQNK-UHFFFAOYSA-N
MW473.96 g/mol
LogP3.60
Rot. Bonds7

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

N-[2-(4-chlorophenyl)ethyl]-2-[3-[(2-fluorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetamide (PubChem CID 75284201) has the molecular formula C23H21ClFN3O3S and a molecular weight of 473.96 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethyl]-2-[3-[(2-fluorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)ethyl]-2-[3-[(2-fluorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetamide
PubChem CID75284201
Molecular FormulaC23H21ClFN3O3S
Molecular Weight473.96 g/mol
Exact Mass473.10
IUPAC NameN-[2-(4-chlorophenyl)ethyl]-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)NCCc1ccc(Cl)cc1
InChIInChI=1S/C23H21ClFN3O3S/c24-17-7-5-15(6-8-17)9-11-26-20(29)14-27-19-10-12-32-21(19)22(30)28(23(27)31)13-16-3-1-2-4-18(16)25/h1-8,10,12,19,21H,9,11,13-14H2,(H,26,29)
InChIKeySYZRKBJVTKRQNK-UHFFFAOYSA-N
XLogP3.60
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.96
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)ethyl]-2-[3-[(2-fluorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetamide?
The IUPAC name of N-[2-(4-chlorophenyl)ethyl]-2-[3-[(2-fluorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetamide (CID 75284201) is N-[2-(4-chlorophenyl)ethyl]-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-(4-chlorophenyl)ethyl]-2-[3-[(2-fluorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetamide?
The canonical SMILES for N-[2-(4-chlorophenyl)ethyl]-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)NCCc1ccc(Cl)cc1.
What is the InChIKey of N-[2-(4-chlorophenyl)ethyl]-2-[3-[(2-fluorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetamide?
The InChIKey is SYZRKBJVTKRQNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClFN3O3S/c24-17-7-5-15(6-8-17)9-11-26-20(29)14-27-19-10-12-32-21(19)22(30)28(23(27)31)13-16-3-1-2-4-18(16)25/h1-8,10,12,19,21H,9,11,13-14H2,(H,26,29).
What are the key properties of N-[2-(4-chlorophenyl)ethyl]-2-[3-[(2-fluorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetamide?
N-[2-(4-chlorophenyl)ethyl]-2-[3-[(2-fluorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetamide has a molecular weight of 473.96 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)ethyl]-2-[3-[(2-fluorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetamide is sourced from PubChem (CID 75284201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).