1,4-dimethylcyclopenta-1,3-diene;2,5-dimethylfuran;2,5-dimethyl-1H-pyrrole;2,5-dimethylthiophene;1,4-xylene

C33H45NOS — CID 158472725

IUPAC1,4-dimethylcyclopenta-1,3-diene;2,5-dimethylfuran;2,5-dimethyl-1H-pyrrole;2,5-dimethylthiophene;1,4-xylene
SMILESCC1=CC=C(C)C1.Cc1ccc(C)[nH]1.Cc1ccc(C)cc1.Cc1ccc(C)o1.Cc1ccc(C)s1
InChIInChI=1S/C8H10.C7H10.C6H9N.C6H8O.C6H8S/c1-7-3-5-8(2)6-4-7;1-6-3-4-7(2)5-6;3*1-5-3-4-6(2)7-5/h3-6H,1-2H3;3-4H,5H2,1-2H3;3-4,7H,1-2H3;2*3-4H,1-2H3
InChIKeyHGNWVCMEKXBLRQ-UHFFFAOYSA-N
MW503.80 g/mol
LogP10.48
Rot. Bonds

About 1,4-dimethylcyclopenta-1,3-diene;2,5-dimethylfuran;2,5-dimethyl-1H-pyrrole;2,5-dimethylthiophene;1,4-xylene

1,4-dimethylcyclopenta-1,3-diene;2,5-dimethylfuran;2,5-dimethyl-1H-pyrrole;2,5-dimethylthiophene;1,4-xylene (PubChem CID 158472725) has the molecular formula C33H45NOS and a molecular weight of 503.80 g/mol. Its IUPAC name is 1,4-dimethylcyclopenta-1,3-diene;2,5-dimethylfuran;2,5-dimethyl-1H-pyrrole;2,5-dimethylthiophene;1,4-xylene.

Molecular Properties

Compound Name1,4-dimethylcyclopenta-1,3-diene;2,5-dimethylfuran;2,5-dimethyl-1H-pyrrole;2,5-dimethylthiophene;1,4-xylene
PubChem CID158472725
Molecular FormulaC33H45NOS
Molecular Weight503.80 g/mol
Exact Mass503.32
IUPAC Name1,4-dimethylcyclopenta-1,3-diene;2,5-dimethylfuran;2,5-dimethyl-1H-pyrrole;2,5-dimethylthiophene;1,4-xylene
SMILESCC1=CC=C(C)C1.Cc1ccc(C)[nH]1.Cc1ccc(C)cc1.Cc1ccc(C)o1.Cc1ccc(C)s1
InChIInChI=1S/C8H10.C7H10.C6H9N.C6H8O.C6H8S/c1-7-3-5-8(2)6-4-7;1-6-3-4-7(2)5-6;3*1-5-3-4-6(2)7-5/h3-6H,1-2H3;3-4H,5H2,1-2H3;3-4,7H,1-2H3;2*3-4H,1-2H3
InChIKeyHGNWVCMEKXBLRQ-UHFFFAOYSA-N
XLogP10.48
TPSA28.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.80
LogP ≤ 510.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1,4-dimethylcyclopenta-1,3-diene;2,5-dimethylfuran;2,5-dimethyl-1H-pyrrole;2,5-dimethylthiophene;1,4-xylene with MolForge

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Related Compounds

2-(2,5-Dimethylthiophen-3-yl)-4-(5-methylfuran-2-yl)-6-thiophen-2-ylpyridine
CID 46224890
2-(2,5-Dimethylthiophen-3-yl)-4-(5-methylfuran-2-yl)-6-thiophen-3-ylpyridine
CID 46224891
5-[2-(5-methylfuran-2-yl)ethyl]-2-thiophen-2-yl-1H-indole
CID 9879628
3-[5-[5-[(E)-2-thiophen-2-ylethenyl]-1H-pyrrol-2-yl]thiophen-2-yl]chromen-2-one
CID 90444276
2,3-Dimethyl-5-phenylfuran;2,3-dimethyl-5-phenylthiophene;1,2,3,5-tetramethylpyrrole
CID 91168848
3-[5-[5-(2-thiophen-2-ylethenyl)-1H-pyrrol-2-yl]thiophen-2-yl]chromen-2-one
CID 123810340
2-methyl-3-[[5-methyl-4-[2-(3-methyl-5-phenylthiophen-2-yl)ethyl]furan-2-yl]methyl]-1H-pyrrole
CID 129059158
2-[[5-[(5-iodothiophen-2-yl)methyliodanuidyl]furan-2-yl]methyliodanuidyl]-5-methyl-1H-pyrrole
CID 148137056
2,5-dimethylfuran;2,5-dimethyl-1H-pyrrole;2,5-dimethylthiophene
CID 157138905
1,4-dimethylcyclopenta-1,3-diene;2,5-dimethylfuran;3,6-dimethylpyridazine;2,5-dimethylpyridine;2,5-dimethyl-1H-pyrrole;2,5-dimethylthiophene;1,4-xylene
CID 157291123
2-propan-2-yl-1-benzofuran;2-propan-2-yl-1-benzothiophene;2-propan-2-yl-1H-indole
CID 157481274
bis(tert-butylcyclohexane);2-tert-butyl-5-methylfuran;2-tert-butyl-5-methyl-1H-pyrrole;2-tert-butyl-5-methylthiophene;1-tert-butylnaphthalene;2-tert-butylnaphthalene;3-tert-butyloxane
CID 157514620

Frequently Asked Questions

What is the IUPAC name of 1,4-dimethylcyclopenta-1,3-diene;2,5-dimethylfuran;2,5-dimethyl-1H-pyrrole;2,5-dimethylthiophene;1,4-xylene?
The IUPAC name of 1,4-dimethylcyclopenta-1,3-diene;2,5-dimethylfuran;2,5-dimethyl-1H-pyrrole;2,5-dimethylthiophene;1,4-xylene (CID 158472725) is 1,4-dimethylcyclopenta-1,3-diene;2,5-dimethylfuran;2,5-dimethyl-1H-pyrrole;2,5-dimethylthiophene;1,4-xylene.
What is the SMILES notation for 1,4-dimethylcyclopenta-1,3-diene;2,5-dimethylfuran;2,5-dimethyl-1H-pyrrole;2,5-dimethylthiophene;1,4-xylene?
The canonical SMILES for 1,4-dimethylcyclopenta-1,3-diene;2,5-dimethylfuran;2,5-dimethyl-1H-pyrrole;2,5-dimethylthiophene;1,4-xylene is CC1=CC=C(C)C1.Cc1ccc(C)[nH]1.Cc1ccc(C)cc1.Cc1ccc(C)o1.Cc1ccc(C)s1.
What is the InChIKey of 1,4-dimethylcyclopenta-1,3-diene;2,5-dimethylfuran;2,5-dimethyl-1H-pyrrole;2,5-dimethylthiophene;1,4-xylene?
The InChIKey is HGNWVCMEKXBLRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10.C7H10.C6H9N.C6H8O.C6H8S/c1-7-3-5-8(2)6-4-7;1-6-3-4-7(2)5-6;3*1-5-3-4-6(2)7-5/h3-6H,1-2H3;3-4H,5H2,1-2H3;3-4,7H,1-2H3;2*3-4H,1-2H3.
What are the key properties of 1,4-dimethylcyclopenta-1,3-diene;2,5-dimethylfuran;2,5-dimethyl-1H-pyrrole;2,5-dimethylthiophene;1,4-xylene?
1,4-dimethylcyclopenta-1,3-diene;2,5-dimethylfuran;2,5-dimethyl-1H-pyrrole;2,5-dimethylthiophene;1,4-xylene has a molecular weight of 503.80 g/mol, XLogP of 10.48, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethylcyclopenta-1,3-diene;2,5-dimethylfuran;2,5-dimethyl-1H-pyrrole;2,5-dimethylthiophene;1,4-xylene is sourced from PubChem (CID 158472725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).