3-(2-methylpropyl)thiophene-2-carboxylic acid;5-(2-methylpropyl)thiophene-2-carboxylic acid

C18H24O4S2 — CID 158345338

IUPAC3-(2-methylpropyl)thiophene-2-carboxylic acid;5-(2-methylpropyl)thiophene-2-carboxylic acid
SMILESCC(C)Cc1ccc(C(=O)O)s1.CC(C)Cc1ccsc1C(=O)O
InChIInChI=1S/2C9H12O2S/c1-6(2)5-7-3-4-12-8(7)9(10)11;1-6(2)5-7-3-4-8(12-7)9(10)11/h2*3-4,6H,5H2,1-2H3,(H,10,11)
InChIKeyGRQXRWRZHDKDGC-UHFFFAOYSA-N
MW368.52 g/mol
LogP5.29
Rot. Bonds6

About 3-(2-methylpropyl)thiophene-2-carboxylic acid;5-(2-methylpropyl)thiophene-2-carboxylic acid

3-(2-methylpropyl)thiophene-2-carboxylic acid;5-(2-methylpropyl)thiophene-2-carboxylic acid (PubChem CID 158345338) has the molecular formula C18H24O4S2 and a molecular weight of 368.52 g/mol. Its IUPAC name is 3-(2-methylpropyl)thiophene-2-carboxylic acid;5-(2-methylpropyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(2-methylpropyl)thiophene-2-carboxylic acid;5-(2-methylpropyl)thiophene-2-carboxylic acid
PubChem CID158345338
Molecular FormulaC18H24O4S2
Molecular Weight368.52 g/mol
Exact Mass368.11
IUPAC Name3-(2-methylpropyl)thiophene-2-carboxylic acid;5-(2-methylpropyl)thiophene-2-carboxylic acid
SMILESCC(C)Cc1ccc(C(=O)O)s1.CC(C)Cc1ccsc1C(=O)O
InChIInChI=1S/2C9H12O2S/c1-6(2)5-7-3-4-12-8(7)9(10)11;1-6(2)5-7-3-4-8(12-7)9(10)11/h2*3-4,6H,5H2,1-2H3,(H,10,11)
InChIKeyGRQXRWRZHDKDGC-UHFFFAOYSA-N
XLogP5.29
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.52
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-methylbutyl)thiophene-2-carboxylic acid
CID 141207026
ethane;3-ethylthiophene-2-carboxylic acid
CID 142472678
3-[[methyl(2-methylpropyl)amino]methyl]thiophene-2-carboxylic acid
CID 63640914
5-(2-oxopropyl)thiophene-2-carboxylic acid
CID 58339018
5-(2-methylpropylsulfonylmethyl)thiophene-2-carboxylic acid
CID 63377798
3-[[4-(2-methylpropyl)piperazin-1-yl]methyl]thiophene-2-carboxylic acid
CID 63640940
3-[[2-(dimethylamino)ethyl-(2-methylpropyl)amino]methyl]thiophene-2-carboxylic acid
CID 55246483
3-(3-hydroxybutan-2-ylsulfanylmethyl)thiophene-2-carboxylic acid
CID 107770142
3-[(2-methylpentan-3-ylamino)methyl]thiophene-2-carboxylic acid
CID 103244165
5-[(1-cyclopropylethylamino)methyl]thiophene-2-carboxylic acid
CID 103238535
5-(2-methylpropanoyl)thiophene-2-carboxylic acid
CID 59462743
3-(2-methylpropyl)-2-propan-2-ylthiophene
CID 58885365

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropyl)thiophene-2-carboxylic acid;5-(2-methylpropyl)thiophene-2-carboxylic acid?
The IUPAC name of 3-(2-methylpropyl)thiophene-2-carboxylic acid;5-(2-methylpropyl)thiophene-2-carboxylic acid (CID 158345338) is 3-(2-methylpropyl)thiophene-2-carboxylic acid;5-(2-methylpropyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 3-(2-methylpropyl)thiophene-2-carboxylic acid;5-(2-methylpropyl)thiophene-2-carboxylic acid?
The canonical SMILES for 3-(2-methylpropyl)thiophene-2-carboxylic acid;5-(2-methylpropyl)thiophene-2-carboxylic acid is CC(C)Cc1ccc(C(=O)O)s1.CC(C)Cc1ccsc1C(=O)O.
What is the InChIKey of 3-(2-methylpropyl)thiophene-2-carboxylic acid;5-(2-methylpropyl)thiophene-2-carboxylic acid?
The InChIKey is GRQXRWRZHDKDGC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H12O2S/c1-6(2)5-7-3-4-12-8(7)9(10)11;1-6(2)5-7-3-4-8(12-7)9(10)11/h2*3-4,6H,5H2,1-2H3,(H,10,11).
What are the key properties of 3-(2-methylpropyl)thiophene-2-carboxylic acid;5-(2-methylpropyl)thiophene-2-carboxylic acid?
3-(2-methylpropyl)thiophene-2-carboxylic acid;5-(2-methylpropyl)thiophene-2-carboxylic acid has a molecular weight of 368.52 g/mol, XLogP of 5.29, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropyl)thiophene-2-carboxylic acid;5-(2-methylpropyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 158345338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).