1-benzothiophene;ethane;furan;1,2,3,4,5,6-hexamethylbenzene;1H-imidazole;1H-indole;methane;naphthalene;pyridine;1H-pyrrole;thiophene

C110H223N5OS2 — CID 160545897

IUPAC1-benzothiophene;ethane;furan;1,2,3,4,5,6-hexamethylbenzene;1H-imidazole;1H-indole;methane;naphthalene;pyridine;1H-pyrrole;thiophene
SMILESC.C.C.C.C.C.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1c(C)c(C)c(C)c(C)c1C.c1c[nH]cn1.c1cc[nH]c1.c1ccc2[nH]ccc2c1.c1ccc2ccccc2c1.c1ccc2sccc2c1.c1ccncc1.c1ccoc1.c1ccsc1
InChIInChI=1S/C12H18.C10H8.C8H7N.C8H6S.C5H5N.C4H5N.C4H4O.C4H4S.C3H4N2.23C2H6.6CH4/c1-7-8(2)10(4)12(6)11(5)9(7)3;1-2-6-10-8-4-3-7-9(10)5-1;2*1-2-4-8-7(3-1)5-6-9-8;1-2-4-6-5-3-1;3*1-2-4-5-3-1;1-2-5-3-4-1;23*1-2;;;;;;/h1-6H3;1-8H;1-6,9H;1-6H;1-5H;1-5H;2*1-4H;1-3H,(H,4,5);23*1-2H3;6*1H4
InChIKeyQXKRPJKLNBTSGM-UHFFFAOYSA-N
MW1696.16 g/mol
LogP44.40
Rot. Bonds

About 1-benzothiophene;ethane;furan;1,2,3,4,5,6-hexamethylbenzene;1H-imidazole;1H-indole;methane;naphthalene;pyridine;1H-pyrrole;thiophene

1-benzothiophene;ethane;furan;1,2,3,4,5,6-hexamethylbenzene;1H-imidazole;1H-indole;methane;naphthalene;pyridine;1H-pyrrole;thiophene (PubChem CID 160545897) has the molecular formula C110H223N5OS2 and a molecular weight of 1696.16 g/mol. Its IUPAC name is 1-benzothiophene;ethane;furan;1,2,3,4,5,6-hexamethylbenzene;1H-imidazole;1H-indole;methane;naphthalene;pyridine;1H-pyrrole;thiophene.

Molecular Properties

Compound Name1-benzothiophene;ethane;furan;1,2,3,4,5,6-hexamethylbenzene;1H-imidazole;1H-indole;methane;naphthalene;pyridine;1H-pyrrole;thiophene
PubChem CID160545897
Molecular FormulaC110H223N5OS2
Molecular Weight1696.16 g/mol
Exact Mass1694.70
IUPAC Name1-benzothiophene;ethane;furan;1,2,3,4,5,6-hexamethylbenzene;1H-imidazole;1H-indole;methane;naphthalene;pyridine;1H-pyrrole;thiophene
SMILESC.C.C.C.C.C.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1c(C)c(C)c(C)c(C)c1C.c1c[nH]cn1.c1cc[nH]c1.c1ccc2[nH]ccc2c1.c1ccc2ccccc2c1.c1ccc2sccc2c1.c1ccncc1.c1ccoc1.c1ccsc1
InChIInChI=1S/C12H18.C10H8.C8H7N.C8H6S.C5H5N.C4H5N.C4H4O.C4H4S.C3H4N2.23C2H6.6CH4/c1-7-8(2)10(4)12(6)11(5)9(7)3;1-2-6-10-8-4-3-7-9(10)5-1;2*1-2-4-8-7(3-1)5-6-9-8;1-2-4-6-5-3-1;3*1-2-4-5-3-1;1-2-5-3-4-1;23*1-2;;;;;;/h1-6H3;1-8H;1-6,9H;1-6H;1-5H;1-5H;2*1-4H;1-3H,(H,4,5);23*1-2H3;6*1H4
InChIKeyQXKRPJKLNBTSGM-UHFFFAOYSA-N
XLogP44.40
TPSA86.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms118
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001696.16
LogP ≤ 544.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-benzothiophene;ethane;furan;1,2,3,4,5,6-hexamethylbenzene;1H-imidazole;1H-indole;methane;naphthalene;pyridine;1H-pyrrole;thiophene with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-benzothiophene;ethane;furan;1,2,3,4,5,6-hexamethylbenzene;1H-imidazole;1H-indole;methane;naphthalene;pyridine;1H-pyrrole;thiophene?
The IUPAC name of 1-benzothiophene;ethane;furan;1,2,3,4,5,6-hexamethylbenzene;1H-imidazole;1H-indole;methane;naphthalene;pyridine;1H-pyrrole;thiophene (CID 160545897) is 1-benzothiophene;ethane;furan;1,2,3,4,5,6-hexamethylbenzene;1H-imidazole;1H-indole;methane;naphthalene;pyridine;1H-pyrrole;thiophene.
What is the SMILES notation for 1-benzothiophene;ethane;furan;1,2,3,4,5,6-hexamethylbenzene;1H-imidazole;1H-indole;methane;naphthalene;pyridine;1H-pyrrole;thiophene?
The canonical SMILES for 1-benzothiophene;ethane;furan;1,2,3,4,5,6-hexamethylbenzene;1H-imidazole;1H-indole;methane;naphthalene;pyridine;1H-pyrrole;thiophene is C.C.C.C.C.C.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1c(C)c(C)c(C)c(C)c1C.c1c[nH]cn1.c1cc[nH]c1.c1ccc2[nH]ccc2c1.c1ccc2ccccc2c1.c1ccc2sccc2c1.c1ccncc1.c1ccoc1.c1ccsc1.
What is the InChIKey of 1-benzothiophene;ethane;furan;1,2,3,4,5,6-hexamethylbenzene;1H-imidazole;1H-indole;methane;naphthalene;pyridine;1H-pyrrole;thiophene?
The InChIKey is QXKRPJKLNBTSGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18.C10H8.C8H7N.C8H6S.C5H5N.C4H5N.C4H4O.C4H4S.C3H4N2.23C2H6.6CH4/c1-7-8(2)10(4)12(6)11(5)9(7)3;1-2-6-10-8-4-3-7-9(10)5-1;2*1-2-4-8-7(3-1)5-6-9-8;1-2-4-6-5-3-1;3*1-2-4-5-3-1;1-2-5-3-4-1;23*1-2;;;;;;/h1-6H3;1-8H;1-6,9H;1-6H;1-5H;1-5H;2*1-4H;1-3H,(H,4,5);23*1-2H3;6*1H4.
What are the key properties of 1-benzothiophene;ethane;furan;1,2,3,4,5,6-hexamethylbenzene;1H-imidazole;1H-indole;methane;naphthalene;pyridine;1H-pyrrole;thiophene?
1-benzothiophene;ethane;furan;1,2,3,4,5,6-hexamethylbenzene;1H-imidazole;1H-indole;methane;naphthalene;pyridine;1H-pyrrole;thiophene has a molecular weight of 1696.16 g/mol, XLogP of 44.40, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzothiophene;ethane;furan;1,2,3,4,5,6-hexamethylbenzene;1H-imidazole;1H-indole;methane;naphthalene;pyridine;1H-pyrrole;thiophene is sourced from PubChem (CID 160545897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).