1-benzofuran;1-benzothiophene;5,6-dihydro-4H-1,3-thiazine;1,4-dioxane;1,4-dithiane;ethane;1H-indole;indolizine;thiomorpholine

C96H202N4O3S5 — CID 157124936

IUPAC1-benzofuran;1-benzothiophene;5,6-dihydro-4H-1,3-thiazine;1,4-dioxane;1,4-dithiane;ethane;1H-indole;indolizine;thiomorpholine
SMILESC1=NCCCS1.C1COCCO1.C1CSCCN1.C1CSCCS1.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.c1ccc2[nH]ccc2c1.c1ccc2occc2c1.c1ccc2sccc2c1.c1ccn2cccc2c1
InChIInChI=1S/2C8H7N.C8H6O.C8H6S.C4H9NS.C4H7NS.C4H8O2.C4H8S2.24C2H6/c1-2-6-9-7-3-5-8(9)4-1;3*1-2-4-8-7(3-1)5-6-9-8;1-3-6-4-2-5-1;1-2-5-4-6-3-1;2*1-2-6-4-3-5-1;24*1-2/h1-7H;1-6,9H;2*1-6H;5H,1-4H2;4H,1-3H2;2*1-4H2;24*1-2H3
InChIKeyAIJYMLYPEDVGLJ-UHFFFAOYSA-N
MW1621.03 g/mol
LogP37.04
Rot. Bonds

About 1-benzofuran;1-benzothiophene;5,6-dihydro-4H-1,3-thiazine;1,4-dioxane;1,4-dithiane;ethane;1H-indole;indolizine;thiomorpholine

1-benzofuran;1-benzothiophene;5,6-dihydro-4H-1,3-thiazine;1,4-dioxane;1,4-dithiane;ethane;1H-indole;indolizine;thiomorpholine (PubChem CID 157124936) has the molecular formula C96H202N4O3S5 and a molecular weight of 1621.03 g/mol. Its IUPAC name is 1-benzofuran;1-benzothiophene;5,6-dihydro-4H-1,3-thiazine;1,4-dioxane;1,4-dithiane;ethane;1H-indole;indolizine;thiomorpholine.

Molecular Properties

Compound Name1-benzofuran;1-benzothiophene;5,6-dihydro-4H-1,3-thiazine;1,4-dioxane;1,4-dithiane;ethane;1H-indole;indolizine;thiomorpholine
PubChem CID157124936
Molecular FormulaC96H202N4O3S5
Molecular Weight1621.03 g/mol
Exact Mass1619.44
IUPAC Name1-benzofuran;1-benzothiophene;5,6-dihydro-4H-1,3-thiazine;1,4-dioxane;1,4-dithiane;ethane;1H-indole;indolizine;thiomorpholine
SMILESC1=NCCCS1.C1COCCO1.C1CSCCN1.C1CSCCS1.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.c1ccc2[nH]ccc2c1.c1ccc2occc2c1.c1ccc2sccc2c1.c1ccn2cccc2c1
InChIInChI=1S/2C8H7N.C8H6O.C8H6S.C4H9NS.C4H7NS.C4H8O2.C4H8S2.24C2H6/c1-2-6-9-7-3-5-8(9)4-1;3*1-2-4-8-7(3-1)5-6-9-8;1-3-6-4-2-5-1;1-2-5-4-6-3-1;2*1-2-6-4-3-5-1;24*1-2/h1-7H;1-6,9H;2*1-6H;5H,1-4H2;4H,1-3H2;2*1-4H2;24*1-2H3
InChIKeyAIJYMLYPEDVGLJ-UHFFFAOYSA-N
XLogP37.04
TPSA76.19 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001621.03
LogP ≤ 537.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 1-benzofuran;1-benzothiophene;5,6-dihydro-4H-1,3-thiazine;1,4-dioxane;1,4-dithiane;ethane;1H-indole;indolizine;thiomorpholine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

cumene;5-fluoro-3-methyl-2-propan-2-yl-1H-indole;1-fluoro-3-(2-methylpropyl)benzene;1-fluoro-3-propan-2-ylbenzene;5-fluoro-2-propan-2-yl-1H-indole;3-methyl-2-propan-2-yl-1-benzofuran;3-methyl-2-propan-2-yl-1-benzothiophene;3-methyl-2-propan-2-ylfuran;3-methyl-2-propan-2-yl-1H-indole;3-methyl-2-propan-2-ylthiophene;3-methyl-2-propan-2-yl-5-(trifluoromethyl)-1H-indole;2-methylpropylbenzene;3-(2-methylpropyl)phenol;1-(2-methylpropyl)-3-(trifluoromethyl)benzene;2-propan-2-yl-1-benzofuran;2-propan-2-yl-1-benzothiophene;2-propan-2-ylfuran;2-propan-2-yl-1H-indole;3-propan-2-ylphenol;2-propan-2-yl-3-(2-pyridin-4-ylethyl)-1H-indole;2-propan-2-ylthiophene;1-propan-2-yl-3-(trifluoromethyl)benzene
CID 158835435
Bis(1-benzofuran-3-yl)-(1,1-difluoroethyl)phosphane;bis(1-benzothiophen-3-yl)-(1,1-difluoroethyl)phosphane;1,1-difluoroethyl-bis(furan-3-yl)phosphane;1,1-difluoroethyl-bis(1-methylindol-3-yl)phosphane;1,1-difluoroethyl-bis(1-methylpyrrol-3-yl)phosphane;1,1-difluoroethyl-di(thiophen-3-yl)phosphane
CID 167631421
1-benzofuran;1-benzothiophene;1H-indole
CID 67462302
1-benzofuran;1,3-benzothiazole;1-benzothiophene;1H-indole;2H-isoindole
CID 69494068
2-[[2-[2-[2-[2-[4-(furan-2-yl)-3-thiophen-2-yl-1H-pyrrol-2-yl]-3-pyridinyl]-1H-indol-3-yl]-1-benzofuran-3-yl]phenyl]sulfanyl-phenylmethyl]-3-isoquinolin-1-ylquinoline
CID 91399156
3-[2-(1,2-Dihydropyridin-6-yl)phenyl]-9-phenyl-6-[8-[2-[8-(2-pyridin-2-ylphenyl)dibenzofuran-2-yl]dibenzothiophen-4-yl]dibenzofuran-2-yl]carbazole
CID 118438845
2-[3-(1-azabicyclo[2.2.2]octan-3-yl)-1H-indol-5-yl]-1-(furan-2-yl)ethanimine;2-[3-(1-azabicyclo[2.2.2]octan-3-yl)-1H-indol-5-yl]-1-thiophen-2-ylethanimine
CID 123204204
2-[[2-[2-[2-[2-[3-(furan-2-yl)-5-naphthalen-1-yl-4-(1H-pyrrol-2-yl)-2-thiophen-2-ylphenyl]-3-pyridinyl]-1H-indol-3-yl]-1-benzofuran-3-yl]phenyl]sulfanyl-phenylmethyl]-3-isoquinolin-1-ylquinoline
CID 123289308
1-(furan-2-yl)-2-[3-(1-methylpyrrolidin-3-yl)-1H-indol-5-yl]ethanimine;4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]-N,N-dimethylcyclohexan-1-amine;4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]-N,N-dimethylcyclohex-3-en-1-amine
CID 123653830
2-[3-(1-azabicyclo[2.2.2]octan-3-yl)-1H-indol-5-yl]-1-(furan-2-yl)ethanimine;2-[3-(1-azabicyclo[2.2.2]octan-3-yl)-1H-indol-5-yl]-1-thiophen-2-ylethanimine;2-[3-(1-azabicyclo[2.2.2]oct-2-en-3-yl)-1H-indol-5-yl]-1-thiophen-2-ylethanimine
CID 123724688
2-[1-(1-benzofuran-2-yl)-2-(1-benzothiophen-2-yl)-5-(furan-2-yl)-4-(1H-indol-2-yl)-6-thiophen-2-ylpyrimidin-2-yl]-1,3-thiazole
CID 141121032
2-[4-(1-benzofuran-2-yl)-2,3-bis(furan-2-yl)-6-(1H-pyrrol-2-yl)-5,6-dithiophen-2-ylcyclohexa-1,3-dien-1-yl]-1H-indole
CID 141204914

Frequently Asked Questions

What is the IUPAC name of 1-benzofuran;1-benzothiophene;5,6-dihydro-4H-1,3-thiazine;1,4-dioxane;1,4-dithiane;ethane;1H-indole;indolizine;thiomorpholine?
The IUPAC name of 1-benzofuran;1-benzothiophene;5,6-dihydro-4H-1,3-thiazine;1,4-dioxane;1,4-dithiane;ethane;1H-indole;indolizine;thiomorpholine (CID 157124936) is 1-benzofuran;1-benzothiophene;5,6-dihydro-4H-1,3-thiazine;1,4-dioxane;1,4-dithiane;ethane;1H-indole;indolizine;thiomorpholine.
What is the SMILES notation for 1-benzofuran;1-benzothiophene;5,6-dihydro-4H-1,3-thiazine;1,4-dioxane;1,4-dithiane;ethane;1H-indole;indolizine;thiomorpholine?
The canonical SMILES for 1-benzofuran;1-benzothiophene;5,6-dihydro-4H-1,3-thiazine;1,4-dioxane;1,4-dithiane;ethane;1H-indole;indolizine;thiomorpholine is C1=NCCCS1.C1COCCO1.C1CSCCN1.C1CSCCS1.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.c1ccc2[nH]ccc2c1.c1ccc2occc2c1.c1ccc2sccc2c1.c1ccn2cccc2c1.
What is the InChIKey of 1-benzofuran;1-benzothiophene;5,6-dihydro-4H-1,3-thiazine;1,4-dioxane;1,4-dithiane;ethane;1H-indole;indolizine;thiomorpholine?
The InChIKey is AIJYMLYPEDVGLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H7N.C8H6O.C8H6S.C4H9NS.C4H7NS.C4H8O2.C4H8S2.24C2H6/c1-2-6-9-7-3-5-8(9)4-1;3*1-2-4-8-7(3-1)5-6-9-8;1-3-6-4-2-5-1;1-2-5-4-6-3-1;2*1-2-6-4-3-5-1;24*1-2/h1-7H;1-6,9H;2*1-6H;5H,1-4H2;4H,1-3H2;2*1-4H2;24*1-2H3.
What are the key properties of 1-benzofuran;1-benzothiophene;5,6-dihydro-4H-1,3-thiazine;1,4-dioxane;1,4-dithiane;ethane;1H-indole;indolizine;thiomorpholine?
1-benzofuran;1-benzothiophene;5,6-dihydro-4H-1,3-thiazine;1,4-dioxane;1,4-dithiane;ethane;1H-indole;indolizine;thiomorpholine has a molecular weight of 1621.03 g/mol, XLogP of 37.04, 0 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzofuran;1-benzothiophene;5,6-dihydro-4H-1,3-thiazine;1,4-dioxane;1,4-dithiane;ethane;1H-indole;indolizine;thiomorpholine is sourced from PubChem (CID 157124936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).