2,5-dimethylfuran;2,3-dimethylthiophene;2,5-dimethylthiophene;2-methylfuran;3-methylfuran;1-methylpyrrole;2-methylthiophene

C38H49NO3S3 — CID 158101724

IUPAC2,5-dimethylfuran;2,3-dimethylthiophene;2,5-dimethylthiophene;2-methylfuran;3-methylfuran;1-methylpyrrole;2-methylthiophene
SMILESCc1ccc(C)o1.Cc1ccc(C)s1.Cc1ccco1.Cc1cccs1.Cc1ccoc1.Cc1ccsc1C.Cn1cccc1
InChIInChI=1S/C6H8O.2C6H8S.C5H7N.2C5H6O.C5H6S/c1-5-3-4-6(2)7-5;1-5-3-4-7-6(5)2;1-5-3-4-6(2)7-5;1-6-4-2-3-5-6;1-5-2-3-6-4-5;2*1-5-3-2-4-6-5/h3*3-4H,1-2H3;2-5H,1H3;3*2-4H,1H3
InChIKeyFPIPFGXDRSZIEK-UHFFFAOYSA-N
MW664.02 g/mol
LogP12.88
Rot. Bonds

About 2,5-dimethylfuran;2,3-dimethylthiophene;2,5-dimethylthiophene;2-methylfuran;3-methylfuran;1-methylpyrrole;2-methylthiophene

2,5-dimethylfuran;2,3-dimethylthiophene;2,5-dimethylthiophene;2-methylfuran;3-methylfuran;1-methylpyrrole;2-methylthiophene (PubChem CID 158101724) has the molecular formula C38H49NO3S3 and a molecular weight of 664.02 g/mol. Its IUPAC name is 2,5-dimethylfuran;2,3-dimethylthiophene;2,5-dimethylthiophene;2-methylfuran;3-methylfuran;1-methylpyrrole;2-methylthiophene.

Molecular Properties

Compound Name2,5-dimethylfuran;2,3-dimethylthiophene;2,5-dimethylthiophene;2-methylfuran;3-methylfuran;1-methylpyrrole;2-methylthiophene
PubChem CID158101724
Molecular FormulaC38H49NO3S3
Molecular Weight664.02 g/mol
Exact Mass663.29
IUPAC Name2,5-dimethylfuran;2,3-dimethylthiophene;2,5-dimethylthiophene;2-methylfuran;3-methylfuran;1-methylpyrrole;2-methylthiophene
SMILESCc1ccc(C)o1.Cc1ccc(C)s1.Cc1ccco1.Cc1cccs1.Cc1ccoc1.Cc1ccsc1C.Cn1cccc1
InChIInChI=1S/C6H8O.2C6H8S.C5H7N.2C5H6O.C5H6S/c1-5-3-4-6(2)7-5;1-5-3-4-7-6(5)2;1-5-3-4-6(2)7-5;1-6-4-2-3-5-6;1-5-2-3-6-4-5;2*1-5-3-2-4-6-5/h3*3-4H,1-2H3;2-5H,1H3;3*2-4H,1H3
InChIKeyFPIPFGXDRSZIEK-UHFFFAOYSA-N
XLogP12.88
TPSA44.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.02
LogP ≤ 512.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-Chloro-1,4-dimethylpyrrole;2-chloro-4-methylfuran;2-chloro-4-methylthiophene;1,2-dimethyl-5-(trifluoromethyl)pyrrole;1,4-dimethyl-2-(trifluoromethyl)pyrrole;4-methyl-2-(trifluoromethyl)furan;2-methyl-5-(trifluoromethyl)thiophene;4-methyl-2-(trifluoromethyl)thiophene
CID 161875321
(2E)-3-(2-furyl)-N-[(3-methyl-2-thienyl)methyl]-N-(pyridin-2-ylmethyl)prop-2-en-1-amine
CID 46995818
(E)-3-(furan-2-yl)-N-((1-methyl-1H-pyrrol-2-yl)methyl)-N-(thiophen-2-ylmethyl)acrylamide
CID 49754157
1-[2-(Furan-2-yl)-3,4,5-trimethyl-5-(oxolan-2-yl)-4-(thiolan-2-yl)-2-(2-thiophen-2-ylpropan-2-yl)hexan-3-yl]pyrrole
CID 135138730
[3-[(E)-2-(furan-2-yl)ethenyl]-2-methylpyrrol-1-yl]-thiophen-2-ylmethanone
CID 143924423
1-cyclopenta-1,4-dien-1-yl-N-methylmethanamine;1-ethylpiperidine;1-(furan-2-yl)-N-methylmethanamine;methane;N-methylbenzenesulfonamide;N-methylcyclopenta-1,4-diene-1-sulfonamide;1-methylpyrrole;2-methylthiophene;3-methylthiophene
CID 157080291
1,2-Ditert-butylcyclopenta-1,3-diene;2-(4,5-ditert-butylcyclopenta-1,4-dien-1-yl)ethanol;2,3-ditert-butylfuran;1,2-ditert-butyl-3-methylcyclopenta-1,3-diene;2,3-ditert-butylpyridine;2,3-ditert-butylthiophene
CID 157263325
Furan;1-methylpyrrole;2-pentylfuran;2-pentylthiophene;thiophene;triethyl(furan-2-yl)silane;triethyl-(1-methylpyrrol-2-yl)silane;triethyl-(5-pentylfuran-2-yl)silane;triethyl-(5-pentylthiophen-2-yl)silane;triethyl(thiophen-2-yl)silane
CID 157334254
1-[(E)-3-methylbut-1-enyl]-2-(2-methylpropyl)benzene;3-(3-methylbutyl)-2-(2-methylpropyl)furan;2-(3-methylbutyl)-3-(2-methylpropyl)pyridine;3-(3-methylbutyl)-2-(2-methylpropyl)thiophene;2-(4-methylpentyl)-3-propan-2-yl-2,3-dihydrothiophene;3-(4-methylpentyl)-4-propan-2-ylfuran
CID 157358136
bis(2,3-di(propan-2-yl)furan);3,4-di(propan-2-yl)furan;bis(2,3-di(propan-2-yl)-1H-pyrrole);bis(2,3-di(propan-2-yl)thiophene);3,4-di(propan-2-yl)thiophene;ethane
CID 157371707
1-Methyl-2-propan-2-ylpyrrole;2-propan-2-ylfuran;3-propan-2-ylfuran;2-propan-2-ylpyridine;2-propan-2-ylthiophene
CID 157392525
1,2-Dimethylpyrrole;1,3-dimethylpyrrole;ethane;bis(2-methylfuran);bis(3-methyl-1,2-oxazole);bis(4-methyl-1,2-oxazole);5-methyl-1,2-oxazole;tris(2-methylthiophene)
CID 157465996

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethylfuran;2,3-dimethylthiophene;2,5-dimethylthiophene;2-methylfuran;3-methylfuran;1-methylpyrrole;2-methylthiophene?
The IUPAC name of 2,5-dimethylfuran;2,3-dimethylthiophene;2,5-dimethylthiophene;2-methylfuran;3-methylfuran;1-methylpyrrole;2-methylthiophene (CID 158101724) is 2,5-dimethylfuran;2,3-dimethylthiophene;2,5-dimethylthiophene;2-methylfuran;3-methylfuran;1-methylpyrrole;2-methylthiophene.
What is the SMILES notation for 2,5-dimethylfuran;2,3-dimethylthiophene;2,5-dimethylthiophene;2-methylfuran;3-methylfuran;1-methylpyrrole;2-methylthiophene?
The canonical SMILES for 2,5-dimethylfuran;2,3-dimethylthiophene;2,5-dimethylthiophene;2-methylfuran;3-methylfuran;1-methylpyrrole;2-methylthiophene is Cc1ccc(C)o1.Cc1ccc(C)s1.Cc1ccco1.Cc1cccs1.Cc1ccoc1.Cc1ccsc1C.Cn1cccc1.
What is the InChIKey of 2,5-dimethylfuran;2,3-dimethylthiophene;2,5-dimethylthiophene;2-methylfuran;3-methylfuran;1-methylpyrrole;2-methylthiophene?
The InChIKey is FPIPFGXDRSZIEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O.2C6H8S.C5H7N.2C5H6O.C5H6S/c1-5-3-4-6(2)7-5;1-5-3-4-7-6(5)2;1-5-3-4-6(2)7-5;1-6-4-2-3-5-6;1-5-2-3-6-4-5;2*1-5-3-2-4-6-5/h3*3-4H,1-2H3;2-5H,1H3;3*2-4H,1H3.
What are the key properties of 2,5-dimethylfuran;2,3-dimethylthiophene;2,5-dimethylthiophene;2-methylfuran;3-methylfuran;1-methylpyrrole;2-methylthiophene?
2,5-dimethylfuran;2,3-dimethylthiophene;2,5-dimethylthiophene;2-methylfuran;3-methylfuran;1-methylpyrrole;2-methylthiophene has a molecular weight of 664.02 g/mol, XLogP of 12.88, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethylfuran;2,3-dimethylthiophene;2,5-dimethylthiophene;2-methylfuran;3-methylfuran;1-methylpyrrole;2-methylthiophene is sourced from PubChem (CID 158101724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).