2-([1]benzothiolo[3,2-d]pyrimidin-4-ylsulfanyl)-N-(4-bromophenyl)acetamide

C18H12BrN3OS2 — CID 4154281

IUPAC2-([1]benzothiolo[3,2-d]pyrimidin-4-ylsulfanyl)-N-(4-bromophenyl)acetamide
SMILESO=C(CSc1ncnc2c1sc1ccccc12)Nc1ccc(Br)cc1
InChIInChI=1S/C18H12BrN3OS2/c19-11-5-7-12(8-6-11)22-15(23)9-24-18-17-16(20-10-21-18)13-3-1-2-4-14(13)25-17/h1-8,10H,9H2,(H,22,23)
InChIKeyJIWHLFOHVFBBLC-UHFFFAOYSA-N
MW430.35 g/mol
LogP5.34
Rot. Bonds4

About 2-([1]benzothiolo[3,2-d]pyrimidin-4-ylsulfanyl)-N-(4-bromophenyl)acetamide

2-([1]benzothiolo[3,2-d]pyrimidin-4-ylsulfanyl)-N-(4-bromophenyl)acetamide (PubChem CID 4154281) has the molecular formula C18H12BrN3OS2 and a molecular weight of 430.35 g/mol. Its IUPAC name is 2-([1]benzothiolo[3,2-d]pyrimidin-4-ylsulfanyl)-N-(4-bromophenyl)acetamide.

Molecular Properties

Compound Name2-([1]benzothiolo[3,2-d]pyrimidin-4-ylsulfanyl)-N-(4-bromophenyl)acetamide
PubChem CID4154281
Molecular FormulaC18H12BrN3OS2
Molecular Weight430.35 g/mol
Exact Mass428.96
IUPAC Name2-([1]benzothiolo[3,2-d]pyrimidin-4-ylsulfanyl)-N-(4-bromophenyl)acetamide
SMILESO=C(CSc1ncnc2c1sc1ccccc12)Nc1ccc(Br)cc1
InChIInChI=1S/C18H12BrN3OS2/c19-11-5-7-12(8-6-11)22-15(23)9-24-18-17-16(20-10-21-18)13-3-1-2-4-14(13)25-17/h1-8,10H,9H2,(H,22,23)
InChIKeyJIWHLFOHVFBBLC-UHFFFAOYSA-N
XLogP5.34
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.35
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-([1]benzothiolo[3,2-d]pyrimidin-4-ylsulfanyl)-N-(4-bromophenyl)acetamide?
The IUPAC name of 2-([1]benzothiolo[3,2-d]pyrimidin-4-ylsulfanyl)-N-(4-bromophenyl)acetamide (CID 4154281) is 2-([1]benzothiolo[3,2-d]pyrimidin-4-ylsulfanyl)-N-(4-bromophenyl)acetamide.
What is the SMILES notation for 2-([1]benzothiolo[3,2-d]pyrimidin-4-ylsulfanyl)-N-(4-bromophenyl)acetamide?
The canonical SMILES for 2-([1]benzothiolo[3,2-d]pyrimidin-4-ylsulfanyl)-N-(4-bromophenyl)acetamide is O=C(CSc1ncnc2c1sc1ccccc12)Nc1ccc(Br)cc1.
What is the InChIKey of 2-([1]benzothiolo[3,2-d]pyrimidin-4-ylsulfanyl)-N-(4-bromophenyl)acetamide?
The InChIKey is JIWHLFOHVFBBLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrN3OS2/c19-11-5-7-12(8-6-11)22-15(23)9-24-18-17-16(20-10-21-18)13-3-1-2-4-14(13)25-17/h1-8,10H,9H2,(H,22,23).
What are the key properties of 2-([1]benzothiolo[3,2-d]pyrimidin-4-ylsulfanyl)-N-(4-bromophenyl)acetamide?
2-([1]benzothiolo[3,2-d]pyrimidin-4-ylsulfanyl)-N-(4-bromophenyl)acetamide has a molecular weight of 430.35 g/mol, XLogP of 5.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-([1]benzothiolo[3,2-d]pyrimidin-4-ylsulfanyl)-N-(4-bromophenyl)acetamide is sourced from PubChem (CID 4154281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).