6-(1,4,5,6-tetrahydropyrimidin-2-yl)-2-[5-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1-benzofuran-2-yl]thiophen-2-yl]-1H-indole

C28H25N5OS — CID 89496075

IUPAC6-(1,4,5,6-tetrahydropyrimidin-2-yl)-2-[5-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1-benzofuran-2-yl]thiophen-2-yl]-1H-indole
SMILESc1cc2cc(-c3ccc(-c4cc5ccc(C6=NCCCN6)cc5o4)s3)[nH]c2cc1C1=NCCCN1
InChIInChI=1S/C28H25N5OS/c1-9-29-27(30-10-1)19-5-3-17-13-22(33-21(17)14-19)25-7-8-26(35-25)24-15-18-4-6-20(16-23(18)34-24)28-31-11-2-12-32-28/h3-8,13-16,33H,1-2,9-12H2,(H,29,30)(H,31,32)
InChIKeyZKKIEPMJZLIJPQ-UHFFFAOYSA-N
MW479.61 g/mol
LogP5.79
Rot. Bonds4

About 6-(1,4,5,6-tetrahydropyrimidin-2-yl)-2-[5-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1-benzofuran-2-yl]thiophen-2-yl]-1H-indole

6-(1,4,5,6-tetrahydropyrimidin-2-yl)-2-[5-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1-benzofuran-2-yl]thiophen-2-yl]-1H-indole (PubChem CID 89496075) has the molecular formula C28H25N5OS and a molecular weight of 479.61 g/mol. Its IUPAC name is 6-(1,4,5,6-tetrahydropyrimidin-2-yl)-2-[5-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1-benzofuran-2-yl]thiophen-2-yl]-1H-indole.

Molecular Properties

Compound Name6-(1,4,5,6-tetrahydropyrimidin-2-yl)-2-[5-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1-benzofuran-2-yl]thiophen-2-yl]-1H-indole
PubChem CID89496075
Molecular FormulaC28H25N5OS
Molecular Weight479.61 g/mol
Exact Mass479.18
IUPAC Name6-(1,4,5,6-tetrahydropyrimidin-2-yl)-2-[5-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1-benzofuran-2-yl]thiophen-2-yl]-1H-indole
SMILESc1cc2cc(-c3ccc(-c4cc5ccc(C6=NCCCN6)cc5o4)s3)[nH]c2cc1C1=NCCCN1
InChIInChI=1S/C28H25N5OS/c1-9-29-27(30-10-1)19-5-3-17-13-22(33-21(17)14-19)25-7-8-26(35-25)24-15-18-4-6-20(16-23(18)34-24)28-31-11-2-12-32-28/h3-8,13-16,33H,1-2,9-12H2,(H,29,30)(H,31,32)
InChIKeyZKKIEPMJZLIJPQ-UHFFFAOYSA-N
XLogP5.79
TPSA77.71 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.61
LogP ≤ 55.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 6-(1,4,5,6-tetrahydropyrimidin-2-yl)-2-[5-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1-benzofuran-2-yl]thiophen-2-yl]-1H-indole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(1,4,5,6-tetrahydropyrimidin-2-yl)-2-[5-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1-benzofuran-2-yl]thiophen-2-yl]-1H-indole?
The IUPAC name of 6-(1,4,5,6-tetrahydropyrimidin-2-yl)-2-[5-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1-benzofuran-2-yl]thiophen-2-yl]-1H-indole (CID 89496075) is 6-(1,4,5,6-tetrahydropyrimidin-2-yl)-2-[5-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1-benzofuran-2-yl]thiophen-2-yl]-1H-indole.
What is the SMILES notation for 6-(1,4,5,6-tetrahydropyrimidin-2-yl)-2-[5-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1-benzofuran-2-yl]thiophen-2-yl]-1H-indole?
The canonical SMILES for 6-(1,4,5,6-tetrahydropyrimidin-2-yl)-2-[5-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1-benzofuran-2-yl]thiophen-2-yl]-1H-indole is c1cc2cc(-c3ccc(-c4cc5ccc(C6=NCCCN6)cc5o4)s3)[nH]c2cc1C1=NCCCN1.
What is the InChIKey of 6-(1,4,5,6-tetrahydropyrimidin-2-yl)-2-[5-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1-benzofuran-2-yl]thiophen-2-yl]-1H-indole?
The InChIKey is ZKKIEPMJZLIJPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5OS/c1-9-29-27(30-10-1)19-5-3-17-13-22(33-21(17)14-19)25-7-8-26(35-25)24-15-18-4-6-20(16-23(18)34-24)28-31-11-2-12-32-28/h3-8,13-16,33H,1-2,9-12H2,(H,29,30)(H,31,32).
What are the key properties of 6-(1,4,5,6-tetrahydropyrimidin-2-yl)-2-[5-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1-benzofuran-2-yl]thiophen-2-yl]-1H-indole?
6-(1,4,5,6-tetrahydropyrimidin-2-yl)-2-[5-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1-benzofuran-2-yl]thiophen-2-yl]-1H-indole has a molecular weight of 479.61 g/mol, XLogP of 5.79, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,4,5,6-tetrahydropyrimidin-2-yl)-2-[5-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1-benzofuran-2-yl]thiophen-2-yl]-1H-indole is sourced from PubChem (CID 89496075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).