N-[(4-chlorophenyl)methyl]-2-(2-ethyl-9-fluoro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetamide

C21H17ClFN3O2S — CID 27373767

IUPACN-[(4-chlorophenyl)methyl]-2-(2-ethyl-9-fluoro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetamide
SMILESCCc1nc2c(sc3cccc(F)c32)c(=O)n1CC(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C21H17ClFN3O2S/c1-2-16-25-19-18-14(23)4-3-5-15(18)29-20(19)21(28)26(16)11-17(27)24-10-12-6-8-13(22)9-7-12/h3-9H,2,10-11H2,1H3,(H,24,27)
InChIKeyAPIDSKPMDSYWGC-UHFFFAOYSA-N
MW429.90 g/mol
LogP4.28
Rot. Bonds5

About N-[(4-chlorophenyl)methyl]-2-(2-ethyl-9-fluoro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetamide

N-[(4-chlorophenyl)methyl]-2-(2-ethyl-9-fluoro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetamide (PubChem CID 27373767) has the molecular formula C21H17ClFN3O2S and a molecular weight of 429.90 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-2-(2-ethyl-9-fluoro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-2-(2-ethyl-9-fluoro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetamide
PubChem CID27373767
Molecular FormulaC21H17ClFN3O2S
Molecular Weight429.90 g/mol
Exact Mass429.07
IUPAC NameN-[(4-chlorophenyl)methyl]-2-(2-ethyl-9-fluoro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetamide
SMILESCCc1nc2c(sc3cccc(F)c32)c(=O)n1CC(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C21H17ClFN3O2S/c1-2-16-25-19-18-14(23)4-3-5-15(18)29-20(19)21(28)26(16)11-17(27)24-10-12-6-8-13(22)9-7-12/h3-9H,2,10-11H2,1H3,(H,24,27)
InChIKeyAPIDSKPMDSYWGC-UHFFFAOYSA-N
XLogP4.28
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.90
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-2-(2-ethyl-9-fluoro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-2-(2-ethyl-9-fluoro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetamide (CID 27373767) is N-[(4-chlorophenyl)methyl]-2-(2-ethyl-9-fluoro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-2-(2-ethyl-9-fluoro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-2-(2-ethyl-9-fluoro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetamide is CCc1nc2c(sc3cccc(F)c32)c(=O)n1CC(=O)NCc1ccc(Cl)cc1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-2-(2-ethyl-9-fluoro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetamide?
The InChIKey is APIDSKPMDSYWGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClFN3O2S/c1-2-16-25-19-18-14(23)4-3-5-15(18)29-20(19)21(28)26(16)11-17(27)24-10-12-6-8-13(22)9-7-12/h3-9H,2,10-11H2,1H3,(H,24,27).
What are the key properties of N-[(4-chlorophenyl)methyl]-2-(2-ethyl-9-fluoro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetamide?
N-[(4-chlorophenyl)methyl]-2-(2-ethyl-9-fluoro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetamide has a molecular weight of 429.90 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-2-(2-ethyl-9-fluoro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetamide is sourced from PubChem (CID 27373767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).