N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide

C27H18N4OS3 — CID 2241382

About N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide

N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide (PubChem CID 2241382) has the molecular formula C27H18N4OS3 and a molecular weight of 510.67 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide.

Molecular Properties

• Compound Name: N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
• PubChem CID: 2241382
• Molecular Formula: C27H18N4OS3
• Molecular Weight: 510.67 g/mol
• Exact Mass: 510.06
• IUPAC Name: N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
• SMILES: O=C(CSc1ncnc2scc(-c3ccccc3)c12)Nc1cccc(-c2nc3ccccc3s2)c1
• InChI: InChI=1S/C27H18N4OS3/c32-23(30-19-10-6-9-18(13-19)25-31-21-11-4-5-12-22(21)35-25)15-34-27-24-20(17-7-2-1-3-8-17)14-33-26(24)28-16-29-27/h1-14,16H,15H2,(H,30,32)
• InChIKey: LUXZWNYUGZNQDM-UHFFFAOYSA-N
• XLogP: 7.37
• TPSA: 67.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.67
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide?

The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide (CID 2241382) is N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide.

What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide?

The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide is O=C(CSc1ncnc2scc(-c3ccccc3)c12)Nc1cccc(-c2nc3ccccc3s2)c1.

What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide?

The InChIKey is LUXZWNYUGZNQDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18N4OS3/c32-23(30-19-10-6-9-18(13-19)25-31-21-11-4-5-12-22(21)35-25)15-34-27-24-20(17-7-2-1-3-8-17)14-33-26(24)28-16-29-27/h1-14,16H,15H2,(H,30,32).

What are the key properties of N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide?

N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide has a molecular weight of 510.67 g/mol, XLogP of 7.37, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide is sourced from PubChem (CID 2241382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).