1-benzofuran;1-benzothiophene;cumene;cyclopenta-1,3-diene;furan;1H-indole;decakis(2-methylpropane);1,3-oxazole;2H-pyrrole;3H-pyrrole;1,2-thiazolidine;thiophene

C100H165N5O3S3 — CID 167552025

IUPAC1-benzofuran;1-benzothiophene;cumene;cyclopenta-1,3-diene;furan;1H-indole;decakis(2-methylpropane);1,3-oxazole;2H-pyrrole;3H-pyrrole;1,2-thiazolidine;thiophene
SMILESC1=CCC=C1.C1=CCN=C1.C1=CN=CC1.C1CNSC1.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)c1ccccc1.c1ccc2[nH]ccc2c1.c1ccc2occc2c1.c1ccc2sccc2c1.c1ccoc1.c1ccsc1.c1cocn1
InChIInChI=1S/C9H12.C8H7N.C8H6O.C8H6S.C5H6.2C4H5N.C4H4O.C4H4S.10C4H10.C3H3NO.C3H7NS/c1-8(2)9-6-4-3-5-7-9;3*1-2-4-8-7(3-1)5-6-9-8;5*1-2-4-5-3-1;10*1-4(2)3;1-2-5-3-4-1;1-2-4-5-3-1/h3-8H,1-2H3;1-6,9H;2*1-6H;1-4H,5H2;1,3-4H,2H2;1-3H,4H2;2*1-4H;10*4H,1-3H3;1-3H;4H,1-3H2
InChIKeyCNMZXVURGKMFII-UHFFFAOYSA-N
MW1581.65 g/mol
LogP34.37
Rot. Bonds1

About 1-benzofuran;1-benzothiophene;cumene;cyclopenta-1,3-diene;furan;1H-indole;decakis(2-methylpropane);1,3-oxazole;2H-pyrrole;3H-pyrrole;1,2-thiazolidine;thiophene

1-benzofuran;1-benzothiophene;cumene;cyclopenta-1,3-diene;furan;1H-indole;decakis(2-methylpropane);1,3-oxazole;2H-pyrrole;3H-pyrrole;1,2-thiazolidine;thiophene (PubChem CID 167552025) has the molecular formula C100H165N5O3S3 and a molecular weight of 1581.65 g/mol. Its IUPAC name is 1-benzofuran;1-benzothiophene;cumene;cyclopenta-1,3-diene;furan;1H-indole;decakis(2-methylpropane);1,3-oxazole;2H-pyrrole;3H-pyrrole;1,2-thiazolidine;thiophene.

Molecular Properties

Compound Name1-benzofuran;1-benzothiophene;cumene;cyclopenta-1,3-diene;furan;1H-indole;decakis(2-methylpropane);1,3-oxazole;2H-pyrrole;3H-pyrrole;1,2-thiazolidine;thiophene
PubChem CID167552025
Molecular FormulaC100H165N5O3S3
Molecular Weight1581.65 g/mol
Exact Mass1580.21
IUPAC Name1-benzofuran;1-benzothiophene;cumene;cyclopenta-1,3-diene;furan;1H-indole;decakis(2-methylpropane);1,3-oxazole;2H-pyrrole;3H-pyrrole;1,2-thiazolidine;thiophene
SMILESC1=CCC=C1.C1=CCN=C1.C1=CN=CC1.C1CNSC1.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)c1ccccc1.c1ccc2[nH]ccc2c1.c1ccc2occc2c1.c1ccc2sccc2c1.c1ccoc1.c1ccsc1.c1cocn1
InChIInChI=1S/C9H12.C8H7N.C8H6O.C8H6S.C5H6.2C4H5N.C4H4O.C4H4S.10C4H10.C3H3NO.C3H7NS/c1-8(2)9-6-4-3-5-7-9;3*1-2-4-8-7(3-1)5-6-9-8;5*1-2-4-5-3-1;10*1-4(2)3;1-2-5-3-4-1;1-2-4-5-3-1/h3-8H,1-2H3;1-6,9H;2*1-6H;1-4H,5H2;1,3-4H,2H2;1-3H,4H2;2*1-4H;10*4H,1-3H3;1-3H;4H,1-3H2
InChIKeyCNMZXVURGKMFII-UHFFFAOYSA-N
XLogP34.37
TPSA104.85 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds1
Heavy Atoms111
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001581.65
LogP ≤ 534.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-benzofuran;1-benzothiophene;cumene;cyclopenta-1,3-diene;furan;1H-indole;decakis(2-methylpropane);1,3-oxazole;2H-pyrrole;3H-pyrrole;1,2-thiazolidine;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-benzofuran;1-benzothiophene;cumene;cyclopenta-1,3-diene;furan;1H-indole;decakis(2-methylpropane);1,3-oxazole;2H-pyrrole;3H-pyrrole;1,2-thiazolidine;thiophene?
The IUPAC name of 1-benzofuran;1-benzothiophene;cumene;cyclopenta-1,3-diene;furan;1H-indole;decakis(2-methylpropane);1,3-oxazole;2H-pyrrole;3H-pyrrole;1,2-thiazolidine;thiophene (CID 167552025) is 1-benzofuran;1-benzothiophene;cumene;cyclopenta-1,3-diene;furan;1H-indole;decakis(2-methylpropane);1,3-oxazole;2H-pyrrole;3H-pyrrole;1,2-thiazolidine;thiophene.
What is the SMILES notation for 1-benzofuran;1-benzothiophene;cumene;cyclopenta-1,3-diene;furan;1H-indole;decakis(2-methylpropane);1,3-oxazole;2H-pyrrole;3H-pyrrole;1,2-thiazolidine;thiophene?
The canonical SMILES for 1-benzofuran;1-benzothiophene;cumene;cyclopenta-1,3-diene;furan;1H-indole;decakis(2-methylpropane);1,3-oxazole;2H-pyrrole;3H-pyrrole;1,2-thiazolidine;thiophene is C1=CCC=C1.C1=CCN=C1.C1=CN=CC1.C1CNSC1.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)c1ccccc1.c1ccc2[nH]ccc2c1.c1ccc2occc2c1.c1ccc2sccc2c1.c1ccoc1.c1ccsc1.c1cocn1.
What is the InChIKey of 1-benzofuran;1-benzothiophene;cumene;cyclopenta-1,3-diene;furan;1H-indole;decakis(2-methylpropane);1,3-oxazole;2H-pyrrole;3H-pyrrole;1,2-thiazolidine;thiophene?
The InChIKey is CNMZXVURGKMFII-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12.C8H7N.C8H6O.C8H6S.C5H6.2C4H5N.C4H4O.C4H4S.10C4H10.C3H3NO.C3H7NS/c1-8(2)9-6-4-3-5-7-9;3*1-2-4-8-7(3-1)5-6-9-8;5*1-2-4-5-3-1;10*1-4(2)3;1-2-5-3-4-1;1-2-4-5-3-1/h3-8H,1-2H3;1-6,9H;2*1-6H;1-4H,5H2;1,3-4H,2H2;1-3H,4H2;2*1-4H;10*4H,1-3H3;1-3H;4H,1-3H2.
What are the key properties of 1-benzofuran;1-benzothiophene;cumene;cyclopenta-1,3-diene;furan;1H-indole;decakis(2-methylpropane);1,3-oxazole;2H-pyrrole;3H-pyrrole;1,2-thiazolidine;thiophene?
1-benzofuran;1-benzothiophene;cumene;cyclopenta-1,3-diene;furan;1H-indole;decakis(2-methylpropane);1,3-oxazole;2H-pyrrole;3H-pyrrole;1,2-thiazolidine;thiophene has a molecular weight of 1581.65 g/mol, XLogP of 34.37, 1 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzofuran;1-benzothiophene;cumene;cyclopenta-1,3-diene;furan;1H-indole;decakis(2-methylpropane);1,3-oxazole;2H-pyrrole;3H-pyrrole;1,2-thiazolidine;thiophene is sourced from PubChem (CID 167552025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).