2-[5-(furan-2-yl)-3-(oxan-2-yl)-4-(oxolan-2-yl)-7-(1H-pyrrol-2-yl)-2-thiophen-2-yl-1-benzothiophen-6-yl]-1,3-benzoxazole

C36H30N2O4S2 — CID 141003569

IUPAC2-[5-(furan-2-yl)-3-(oxan-2-yl)-4-(oxolan-2-yl)-7-(1H-pyrrol-2-yl)-2-thiophen-2-yl-1-benzothiophen-6-yl]-1,3-benzoxazole
SMILESc1c[nH]c(-c2c(-c3nc4ccccc4o3)c(-c3ccco3)c(C3CCCO3)c3c(C4CCCCO4)c(-c4cccs4)sc23)c1
InChIInChI=1S/C36H30N2O4S2/c1-2-11-23-21(9-1)38-36(42-23)33-28(22-10-5-16-37-22)35-32(29(24-13-6-18-40-24)30(33)25-14-7-19-41-25)31(26-12-3-4-17-39-26)34(44-35)27-15-8-20-43-27/h1-2,5,7-11,14-16,19-20,24,26,37H,3-4,6,12-13,17-18H2
InChIKeyLWASLDJFLOGOEY-UHFFFAOYSA-N
MW618.78 g/mol
LogP10.79
Rot. Bonds6

About 2-[5-(furan-2-yl)-3-(oxan-2-yl)-4-(oxolan-2-yl)-7-(1H-pyrrol-2-yl)-2-thiophen-2-yl-1-benzothiophen-6-yl]-1,3-benzoxazole

2-[5-(furan-2-yl)-3-(oxan-2-yl)-4-(oxolan-2-yl)-7-(1H-pyrrol-2-yl)-2-thiophen-2-yl-1-benzothiophen-6-yl]-1,3-benzoxazole (PubChem CID 141003569) has the molecular formula C36H30N2O4S2 and a molecular weight of 618.78 g/mol. Its IUPAC name is 2-[5-(furan-2-yl)-3-(oxan-2-yl)-4-(oxolan-2-yl)-7-(1H-pyrrol-2-yl)-2-thiophen-2-yl-1-benzothiophen-6-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[5-(furan-2-yl)-3-(oxan-2-yl)-4-(oxolan-2-yl)-7-(1H-pyrrol-2-yl)-2-thiophen-2-yl-1-benzothiophen-6-yl]-1,3-benzoxazole
PubChem CID141003569
Molecular FormulaC36H30N2O4S2
Molecular Weight618.78 g/mol
Exact Mass618.16
IUPAC Name2-[5-(furan-2-yl)-3-(oxan-2-yl)-4-(oxolan-2-yl)-7-(1H-pyrrol-2-yl)-2-thiophen-2-yl-1-benzothiophen-6-yl]-1,3-benzoxazole
SMILESc1c[nH]c(-c2c(-c3nc4ccccc4o3)c(-c3ccco3)c(C3CCCO3)c3c(C4CCCCO4)c(-c4cccs4)sc23)c1
InChIInChI=1S/C36H30N2O4S2/c1-2-11-23-21(9-1)38-36(42-23)33-28(22-10-5-16-37-22)35-32(29(24-13-6-18-40-24)30(33)25-14-7-19-41-25)31(26-12-3-4-17-39-26)34(44-35)27-15-8-20-43-27/h1-2,5,7-11,14-16,19-20,24,26,37H,3-4,6,12-13,17-18H2
InChIKeyLWASLDJFLOGOEY-UHFFFAOYSA-N
XLogP10.79
TPSA73.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.78
LogP ≤ 510.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[5-(furan-2-yl)-3-(oxan-2-yl)-4-(oxolan-2-yl)-7-(1H-pyrrol-2-yl)-2-thiophen-2-yl-1-benzothiophen-6-yl]-1,3-benzoxazole with MolForge

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Related Compounds

(2S)-1-[[5-(1-benzothiophen-2-yl)-6-(furan-2-yl)-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-amine
CID 69917753
2-[6-(1-benzothiophen-2-yl)-7-dibenzothiophen-1-yl-5-(furan-2-yl)-8-(1H-indol-2-yl)-3,4-diphenyl-9H-carbazol-2-yl]-1,3-benzoxazole
CID 140998492
2-[3-(1-benzofuran-2-yl)-4-(furan-2-yl)-6-(1H-pyrrol-2-yl)-2-thiophen-2-yl-1-benzothiophen-5-yl]-1H-indole
CID 141050660
2-(1-benzofuran-2-yl)-6-(1-benzothiophen-2-yl)-4-(1H-indol-2-yl)-2-(1,3-oxazol-2-yl)-5-(1H-pyrrol-2-yl)-7-thiophen-2-yl-3H-1,3-benzoxazole
CID 141051885
2-[3-(1-benzofuran-2-yl)-2-(2-benzofuran-1-yl)-6-(1H-pyrazol-3-yl)-4-(1,2-thiazol-3-yl)-1-benzothiophen-5-yl]-1,3-oxazole
CID 141101207
5-(1-benzofuran-2-yl)-3-(1-benzothiophen-2-yl)-6-(furan-2-yl)-2-(1H-pyrrol-2-yl)-4-thiophen-2-yl-1H-indole
CID 141178228
2-(1-benzofuran-2-yl)-3-[5-(1-benzofuran-2-yl)-1-(1-benzothiophen-2-yl)-3-(2H-isoindol-1-yl)-2-benzothiophen-4-yl]-1H-indole
CID 141186218
1,2-bis(1-benzofuran-2-yl)-3-[1-(1-benzothiophen-2-yl)-3-(2H-isoindol-1-yl)-2-benzothiophen-4-yl]indole
CID 141186222
3-[5-(2-benzofuran-1-yl)-2-(1-benzothiophen-2-yl)-6-(furan-2-yl)-3-(1H-indol-2-yl)-4-(2H-isoindol-1-yl)phenyl]-1,2-thiazole
CID 141347789
5-(1-benzofuran-2-yl)-4-(2-benzofuran-1-yl)-6-(1-benzothiophen-2-yl)-3-(2-benzothiophen-1-yl)-1-indolizin-1-yl-2H-isoindole
CID 141360527
2-[5-(1-Benzofuran-2-yl)-4-(1-benzofuran-3-yl)-2-(1-benzothiophen-2-yl)-6-(furan-2-yl)-3-thiophen-2-yl-1-benzothiophen-7-yl]pyridine
CID 156768342
2-(furan-2-yl)-4-(1H-indol-3-yl)-5-thiophen-2-yl-1,3-oxazole
CID 177593513

Frequently Asked Questions

What is the IUPAC name of 2-[5-(furan-2-yl)-3-(oxan-2-yl)-4-(oxolan-2-yl)-7-(1H-pyrrol-2-yl)-2-thiophen-2-yl-1-benzothiophen-6-yl]-1,3-benzoxazole?
The IUPAC name of 2-[5-(furan-2-yl)-3-(oxan-2-yl)-4-(oxolan-2-yl)-7-(1H-pyrrol-2-yl)-2-thiophen-2-yl-1-benzothiophen-6-yl]-1,3-benzoxazole (CID 141003569) is 2-[5-(furan-2-yl)-3-(oxan-2-yl)-4-(oxolan-2-yl)-7-(1H-pyrrol-2-yl)-2-thiophen-2-yl-1-benzothiophen-6-yl]-1,3-benzoxazole.
What is the SMILES notation for 2-[5-(furan-2-yl)-3-(oxan-2-yl)-4-(oxolan-2-yl)-7-(1H-pyrrol-2-yl)-2-thiophen-2-yl-1-benzothiophen-6-yl]-1,3-benzoxazole?
The canonical SMILES for 2-[5-(furan-2-yl)-3-(oxan-2-yl)-4-(oxolan-2-yl)-7-(1H-pyrrol-2-yl)-2-thiophen-2-yl-1-benzothiophen-6-yl]-1,3-benzoxazole is c1c[nH]c(-c2c(-c3nc4ccccc4o3)c(-c3ccco3)c(C3CCCO3)c3c(C4CCCCO4)c(-c4cccs4)sc23)c1.
What is the InChIKey of 2-[5-(furan-2-yl)-3-(oxan-2-yl)-4-(oxolan-2-yl)-7-(1H-pyrrol-2-yl)-2-thiophen-2-yl-1-benzothiophen-6-yl]-1,3-benzoxazole?
The InChIKey is LWASLDJFLOGOEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30N2O4S2/c1-2-11-23-21(9-1)38-36(42-23)33-28(22-10-5-16-37-22)35-32(29(24-13-6-18-40-24)30(33)25-14-7-19-41-25)31(26-12-3-4-17-39-26)34(44-35)27-15-8-20-43-27/h1-2,5,7-11,14-16,19-20,24,26,37H,3-4,6,12-13,17-18H2.
What are the key properties of 2-[5-(furan-2-yl)-3-(oxan-2-yl)-4-(oxolan-2-yl)-7-(1H-pyrrol-2-yl)-2-thiophen-2-yl-1-benzothiophen-6-yl]-1,3-benzoxazole?
2-[5-(furan-2-yl)-3-(oxan-2-yl)-4-(oxolan-2-yl)-7-(1H-pyrrol-2-yl)-2-thiophen-2-yl-1-benzothiophen-6-yl]-1,3-benzoxazole has a molecular weight of 618.78 g/mol, XLogP of 10.79, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(furan-2-yl)-3-(oxan-2-yl)-4-(oxolan-2-yl)-7-(1H-pyrrol-2-yl)-2-thiophen-2-yl-1-benzothiophen-6-yl]-1,3-benzoxazole is sourced from PubChem (CID 141003569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).