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

C24H23N5S — CID 89496016

IUPAC2-(1,4,5,6-tetrahydropyrimidin-2-yl)-6-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1-benzothiophen-2-yl]-1H-indole
SMILESc1cc2cc(-c3ccc4cc(C5=NCCCN5)[nH]c4c3)sc2cc1C1=NCCCN1
InChIInChI=1S/C24H23N5S/c1-7-25-23(26-8-1)18-6-5-17-13-21(30-22(17)14-18)16-4-3-15-11-20(29-19(15)12-16)24-27-9-2-10-28-24/h3-6,11-14,29H,1-2,7-10H2,(H,25,26)(H,27,28)
InChIKeyJEOPPKWTIRDLAH-UHFFFAOYSA-N
MW413.55 g/mol
LogP4.53
Rot. Bonds3

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

2-(1,4,5,6-tetrahydropyrimidin-2-yl)-6-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1-benzothiophen-2-yl]-1H-indole (PubChem CID 89496016) has the molecular formula C24H23N5S and a molecular weight of 413.55 g/mol. Its IUPAC name is 2-(1,4,5,6-tetrahydropyrimidin-2-yl)-6-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1-benzothiophen-2-yl]-1H-indole.

Molecular Properties

Compound Name2-(1,4,5,6-tetrahydropyrimidin-2-yl)-6-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1-benzothiophen-2-yl]-1H-indole
PubChem CID89496016
Molecular FormulaC24H23N5S
Molecular Weight413.55 g/mol
Exact Mass413.17
IUPAC Name2-(1,4,5,6-tetrahydropyrimidin-2-yl)-6-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1-benzothiophen-2-yl]-1H-indole
SMILESc1cc2cc(-c3ccc4cc(C5=NCCCN5)[nH]c4c3)sc2cc1C1=NCCCN1
InChIInChI=1S/C24H23N5S/c1-7-25-23(26-8-1)18-6-5-17-13-21(30-22(17)14-18)16-4-3-15-11-20(29-19(15)12-16)24-27-9-2-10-28-24/h3-6,11-14,29H,1-2,7-10H2,(H,25,26)(H,27,28)
InChIKeyJEOPPKWTIRDLAH-UHFFFAOYSA-N
XLogP4.53
TPSA64.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.55
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1,4,5,6-tetrahydropyrimidin-2-yl)-6-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1-benzothiophen-2-yl]-1H-indole?
The IUPAC name of 2-(1,4,5,6-tetrahydropyrimidin-2-yl)-6-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1-benzothiophen-2-yl]-1H-indole (CID 89496016) is 2-(1,4,5,6-tetrahydropyrimidin-2-yl)-6-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1-benzothiophen-2-yl]-1H-indole.
What is the SMILES notation for 2-(1,4,5,6-tetrahydropyrimidin-2-yl)-6-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1-benzothiophen-2-yl]-1H-indole?
The canonical SMILES for 2-(1,4,5,6-tetrahydropyrimidin-2-yl)-6-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1-benzothiophen-2-yl]-1H-indole is c1cc2cc(-c3ccc4cc(C5=NCCCN5)[nH]c4c3)sc2cc1C1=NCCCN1.
What is the InChIKey of 2-(1,4,5,6-tetrahydropyrimidin-2-yl)-6-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1-benzothiophen-2-yl]-1H-indole?
The InChIKey is JEOPPKWTIRDLAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5S/c1-7-25-23(26-8-1)18-6-5-17-13-21(30-22(17)14-18)16-4-3-15-11-20(29-19(15)12-16)24-27-9-2-10-28-24/h3-6,11-14,29H,1-2,7-10H2,(H,25,26)(H,27,28).
What are the key properties of 2-(1,4,5,6-tetrahydropyrimidin-2-yl)-6-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1-benzothiophen-2-yl]-1H-indole?
2-(1,4,5,6-tetrahydropyrimidin-2-yl)-6-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1-benzothiophen-2-yl]-1H-indole has a molecular weight of 413.55 g/mol, XLogP of 4.53, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4,5,6-tetrahydropyrimidin-2-yl)-6-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1-benzothiophen-2-yl]-1H-indole is sourced from PubChem (CID 89496016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).