1,3-dimethyl-2-benzothiophene;2,5-dimethylthiophene-3,4-dicarboxylic acid

C18H18O4S2 — CID 159324203

IUPAC1,3-dimethyl-2-benzothiophene;2,5-dimethylthiophene-3,4-dicarboxylic acid
SMILESCc1sc(C)c(C(=O)O)c1C(=O)O.Cc1sc(C)c2ccccc12
InChIInChI=1S/C10H10S.C8H8O4S/c1-7-9-5-3-4-6-10(9)8(2)11-7;1-3-5(7(9)10)6(8(11)12)4(2)13-3/h3-6H,1-2H3;1-2H3,(H,9,10)(H,11,12)
InChIKeyLEDNIAPHCKOIOC-UHFFFAOYSA-N
MW362.47 g/mol
LogP5.28
Rot. Bonds2

About 1,3-dimethyl-2-benzothiophene;2,5-dimethylthiophene-3,4-dicarboxylic acid

1,3-dimethyl-2-benzothiophene;2,5-dimethylthiophene-3,4-dicarboxylic acid (PubChem CID 159324203) has the molecular formula C18H18O4S2 and a molecular weight of 362.47 g/mol. Its IUPAC name is 1,3-dimethyl-2-benzothiophene;2,5-dimethylthiophene-3,4-dicarboxylic acid.

Molecular Properties

Compound Name1,3-dimethyl-2-benzothiophene;2,5-dimethylthiophene-3,4-dicarboxylic acid
PubChem CID159324203
Molecular FormulaC18H18O4S2
Molecular Weight362.47 g/mol
Exact Mass362.06
IUPAC Name1,3-dimethyl-2-benzothiophene;2,5-dimethylthiophene-3,4-dicarboxylic acid
SMILESCc1sc(C)c(C(=O)O)c1C(=O)O.Cc1sc(C)c2ccccc12
InChIInChI=1S/C10H10S.C8H8O4S/c1-7-9-5-3-4-6-10(9)8(2)11-7;1-3-5(7(9)10)6(8(11)12)4(2)13-3/h3-6H,1-2H3;1-2H3,(H,9,10)(H,11,12)
InChIKeyLEDNIAPHCKOIOC-UHFFFAOYSA-N
XLogP5.28
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.47
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-2-benzothiophene;2,5-dimethylthiophene-3,4-dicarboxylic acid?
The IUPAC name of 1,3-dimethyl-2-benzothiophene;2,5-dimethylthiophene-3,4-dicarboxylic acid (CID 159324203) is 1,3-dimethyl-2-benzothiophene;2,5-dimethylthiophene-3,4-dicarboxylic acid.
What is the SMILES notation for 1,3-dimethyl-2-benzothiophene;2,5-dimethylthiophene-3,4-dicarboxylic acid?
The canonical SMILES for 1,3-dimethyl-2-benzothiophene;2,5-dimethylthiophene-3,4-dicarboxylic acid is Cc1sc(C)c(C(=O)O)c1C(=O)O.Cc1sc(C)c2ccccc12.
What is the InChIKey of 1,3-dimethyl-2-benzothiophene;2,5-dimethylthiophene-3,4-dicarboxylic acid?
The InChIKey is LEDNIAPHCKOIOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10S.C8H8O4S/c1-7-9-5-3-4-6-10(9)8(2)11-7;1-3-5(7(9)10)6(8(11)12)4(2)13-3/h3-6H,1-2H3;1-2H3,(H,9,10)(H,11,12).
What are the key properties of 1,3-dimethyl-2-benzothiophene;2,5-dimethylthiophene-3,4-dicarboxylic acid?
1,3-dimethyl-2-benzothiophene;2,5-dimethylthiophene-3,4-dicarboxylic acid has a molecular weight of 362.47 g/mol, XLogP of 5.28, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-2-benzothiophene;2,5-dimethylthiophene-3,4-dicarboxylic acid is sourced from PubChem (CID 159324203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).