N-[(4-butoxyphenyl)methyl]-2-[(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)sulfanyl]acetamide

C23H22FN3O2S2 — CID 20933265

IUPACN-[(4-butoxyphenyl)methyl]-2-[(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)sulfanyl]acetamide
SMILESCCCCOc1ccc(CNC(=O)CSc2ncnc3c2sc2cccc(F)c23)cc1
InChIInChI=1S/C23H22FN3O2S2/c1-2-3-11-29-16-9-7-15(8-10-16)12-25-19(28)13-30-23-22-21(26-14-27-23)20-17(24)5-4-6-18(20)31-22/h4-10,14H,2-3,11-13H2,1H3,(H,25,28)
InChIKeyDSKJHEBRNGEUSV-UHFFFAOYSA-N
MW455.58 g/mol
LogP5.57
Rot. Bonds9

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

N-[(4-butoxyphenyl)methyl]-2-[(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)sulfanyl]acetamide (PubChem CID 20933265) has the molecular formula C23H22FN3O2S2 and a molecular weight of 455.58 g/mol. Its IUPAC name is N-[(4-butoxyphenyl)methyl]-2-[(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(4-butoxyphenyl)methyl]-2-[(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)sulfanyl]acetamide
PubChem CID20933265
Molecular FormulaC23H22FN3O2S2
Molecular Weight455.58 g/mol
Exact Mass455.11
IUPAC NameN-[(4-butoxyphenyl)methyl]-2-[(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)sulfanyl]acetamide
SMILESCCCCOc1ccc(CNC(=O)CSc2ncnc3c2sc2cccc(F)c23)cc1
InChIInChI=1S/C23H22FN3O2S2/c1-2-3-11-29-16-9-7-15(8-10-16)12-25-19(28)13-30-23-22-21(26-14-27-23)20-17(24)5-4-6-18(20)31-22/h4-10,14H,2-3,11-13H2,1H3,(H,25,28)
InChIKeyDSKJHEBRNGEUSV-UHFFFAOYSA-N
XLogP5.57
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.58
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(4-butoxyphenyl)methyl]-2-[(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)sulfanyl]acetamide?
The IUPAC name of N-[(4-butoxyphenyl)methyl]-2-[(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)sulfanyl]acetamide (CID 20933265) is N-[(4-butoxyphenyl)methyl]-2-[(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[(4-butoxyphenyl)methyl]-2-[(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)sulfanyl]acetamide?
The canonical SMILES for N-[(4-butoxyphenyl)methyl]-2-[(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)sulfanyl]acetamide is CCCCOc1ccc(CNC(=O)CSc2ncnc3c2sc2cccc(F)c23)cc1.
What is the InChIKey of N-[(4-butoxyphenyl)methyl]-2-[(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)sulfanyl]acetamide?
The InChIKey is DSKJHEBRNGEUSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O2S2/c1-2-3-11-29-16-9-7-15(8-10-16)12-25-19(28)13-30-23-22-21(26-14-27-23)20-17(24)5-4-6-18(20)31-22/h4-10,14H,2-3,11-13H2,1H3,(H,25,28).
What are the key properties of N-[(4-butoxyphenyl)methyl]-2-[(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)sulfanyl]acetamide?
N-[(4-butoxyphenyl)methyl]-2-[(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)sulfanyl]acetamide has a molecular weight of 455.58 g/mol, XLogP of 5.57, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-butoxyphenyl)methyl]-2-[(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)sulfanyl]acetamide is sourced from PubChem (CID 20933265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).