2-[2-(1-benzofuran-2-yl)-4-(1H-pyrrol-2-yl)-1-benzothiophen-3-yl]-1,3-benzothiazole

C27H16N2OS2 — CID 141142491

IUPAC2-[2-(1-benzofuran-2-yl)-4-(1H-pyrrol-2-yl)-1-benzothiophen-3-yl]-1,3-benzothiazole
SMILESc1c[nH]c(-c2cccc3sc(-c4cc5ccccc5o4)c(-c4nc5ccccc5s4)c23)c1
InChIInChI=1S/C27H16N2OS2/c1-3-11-20-16(7-1)15-21(30-20)26-25(27-29-19-9-2-4-12-22(19)32-27)24-17(18-10-6-14-28-18)8-5-13-23(24)31-26/h1-15,28H
InChIKeyUTLYIOUQCPMSHM-UHFFFAOYSA-N
MW448.57 g/mol
LogP8.59
Rot. Bonds3

About 2-[2-(1-benzofuran-2-yl)-4-(1H-pyrrol-2-yl)-1-benzothiophen-3-yl]-1,3-benzothiazole

2-[2-(1-benzofuran-2-yl)-4-(1H-pyrrol-2-yl)-1-benzothiophen-3-yl]-1,3-benzothiazole (PubChem CID 141142491) has the molecular formula C27H16N2OS2 and a molecular weight of 448.57 g/mol. Its IUPAC name is 2-[2-(1-benzofuran-2-yl)-4-(1H-pyrrol-2-yl)-1-benzothiophen-3-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[2-(1-benzofuran-2-yl)-4-(1H-pyrrol-2-yl)-1-benzothiophen-3-yl]-1,3-benzothiazole
PubChem CID141142491
Molecular FormulaC27H16N2OS2
Molecular Weight448.57 g/mol
Exact Mass448.07
IUPAC Name2-[2-(1-benzofuran-2-yl)-4-(1H-pyrrol-2-yl)-1-benzothiophen-3-yl]-1,3-benzothiazole
SMILESc1c[nH]c(-c2cccc3sc(-c4cc5ccccc5o4)c(-c4nc5ccccc5s4)c23)c1
InChIInChI=1S/C27H16N2OS2/c1-3-11-20-16(7-1)15-21(30-20)26-25(27-29-19-9-2-4-12-22(19)32-27)24-17(18-10-6-14-28-18)8-5-13-23(24)31-26/h1-15,28H
InChIKeyUTLYIOUQCPMSHM-UHFFFAOYSA-N
XLogP8.59
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.57
LogP ≤ 58.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[2-(1-benzofuran-2-yl)-4-(1H-pyrrol-2-yl)-1-benzothiophen-3-yl]-1,3-benzothiazole with MolForge

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Related Compounds

4-(1-benzofuran-2-yl)-2-(1H-indol-3-yl)-2,3-dihydro-1,5-benzothiazepine
CID 145963209
2-[2-(1-Benzofuran-2-yl)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3-ethyl-1,3-benzothiazole
CID 45026236
(2Z)-2-[(E)-2-(1-benzofuran-2-yl)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3-ethyl-1,3-benzothiazole
CID 58708559
1-benzofuran;1-benzothiophene;1H-indole
CID 67462302
1-benzofuran;1,3-benzothiazole;1-benzothiophene;1H-indole;2H-isoindole
CID 69494068
6-(1,4,5,6-tetrahydropyrimidin-2-yl)-3-[5-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1-benzofuran-2-yl]thiophen-2-yl]-1H-indole
CID 71516929
6-(4,5-dihydro-1H-imidazol-2-yl)-3-[5-[6-(4,5-dihydro-1H-imidazol-2-yl)-1-benzofuran-2-yl]thiophen-2-yl]-1H-indole
CID 71516931
N-butyl-1-[3-[5-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1-benzofuran-2-yl]thiophen-2-yl]-1H-indol-6-yl]ethanimine
CID 89467143
2-[3-(furan-2-yl)-2-(1H-pyrrol-2-yl)-4-thiophen-2-ylphenyl]-1H-indole
CID 90755845
7-(1-benzofuran-2-yl)-6-(1-benzothiophen-2-yl)-1-(1H-indol-2-yl)-2H-isoindole
CID 90928440
4-(1-benzofuran-2-yl)-3-(2-benzylsulfanylphenyl)-1H-indole
CID 90993003
4-[4-deuterio-3-[3-(1H-pyrrol-2-yl)furan-2-yl]thiophen-2-yl]-1,3-thiazole
CID 91804953

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-benzofuran-2-yl)-4-(1H-pyrrol-2-yl)-1-benzothiophen-3-yl]-1,3-benzothiazole?
The IUPAC name of 2-[2-(1-benzofuran-2-yl)-4-(1H-pyrrol-2-yl)-1-benzothiophen-3-yl]-1,3-benzothiazole (CID 141142491) is 2-[2-(1-benzofuran-2-yl)-4-(1H-pyrrol-2-yl)-1-benzothiophen-3-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[2-(1-benzofuran-2-yl)-4-(1H-pyrrol-2-yl)-1-benzothiophen-3-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[2-(1-benzofuran-2-yl)-4-(1H-pyrrol-2-yl)-1-benzothiophen-3-yl]-1,3-benzothiazole is c1c[nH]c(-c2cccc3sc(-c4cc5ccccc5o4)c(-c4nc5ccccc5s4)c23)c1.
What is the InChIKey of 2-[2-(1-benzofuran-2-yl)-4-(1H-pyrrol-2-yl)-1-benzothiophen-3-yl]-1,3-benzothiazole?
The InChIKey is UTLYIOUQCPMSHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16N2OS2/c1-3-11-20-16(7-1)15-21(30-20)26-25(27-29-19-9-2-4-12-22(19)32-27)24-17(18-10-6-14-28-18)8-5-13-23(24)31-26/h1-15,28H.
What are the key properties of 2-[2-(1-benzofuran-2-yl)-4-(1H-pyrrol-2-yl)-1-benzothiophen-3-yl]-1,3-benzothiazole?
2-[2-(1-benzofuran-2-yl)-4-(1H-pyrrol-2-yl)-1-benzothiophen-3-yl]-1,3-benzothiazole has a molecular weight of 448.57 g/mol, XLogP of 8.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-benzofuran-2-yl)-4-(1H-pyrrol-2-yl)-1-benzothiophen-3-yl]-1,3-benzothiazole is sourced from PubChem (CID 141142491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).