2-[1-methyl-5-(thiophene-2-carbonyl)pyrrol-2-yl]acetic acid

C12H11NO3S — CID 18424377

IUPAC2-[1-methyl-5-(thiophene-2-carbonyl)pyrrol-2-yl]acetic acid
SMILESCn1c(CC(=O)O)ccc1C(=O)c1cccs1
InChIInChI=1S/C12H11NO3S/c1-13-8(7-11(14)15)4-5-9(13)12(16)10-3-2-6-17-10/h2-6H,7H2,1H3,(H,14,15)
InChIKeyWUVRICUWYGUYGL-UHFFFAOYSA-N
MW249.29 g/mol
LogP1.94
Rot. Bonds4

About 2-[1-methyl-5-(thiophene-2-carbonyl)pyrrol-2-yl]acetic acid

2-[1-methyl-5-(thiophene-2-carbonyl)pyrrol-2-yl]acetic acid (PubChem CID 18424377) has the molecular formula C12H11NO3S and a molecular weight of 249.29 g/mol. Its IUPAC name is 2-[1-methyl-5-(thiophene-2-carbonyl)pyrrol-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-methyl-5-(thiophene-2-carbonyl)pyrrol-2-yl]acetic acid
PubChem CID18424377
Molecular FormulaC12H11NO3S
Molecular Weight249.29 g/mol
Exact Mass249.05
IUPAC Name2-[1-methyl-5-(thiophene-2-carbonyl)pyrrol-2-yl]acetic acid
SMILESCn1c(CC(=O)O)ccc1C(=O)c1cccs1
InChIInChI=1S/C12H11NO3S/c1-13-8(7-11(14)15)4-5-9(13)12(16)10-3-2-6-17-10/h2-6H,7H2,1H3,(H,14,15)
InChIKeyWUVRICUWYGUYGL-UHFFFAOYSA-N
XLogP1.94
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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[3-(thiophene-2-carbonyl)naphthalen-2-yl]-thiophen-2-ylmethanone
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CID 82730250

Frequently Asked Questions

What is the IUPAC name of 2-[1-methyl-5-(thiophene-2-carbonyl)pyrrol-2-yl]acetic acid?
The IUPAC name of 2-[1-methyl-5-(thiophene-2-carbonyl)pyrrol-2-yl]acetic acid (CID 18424377) is 2-[1-methyl-5-(thiophene-2-carbonyl)pyrrol-2-yl]acetic acid.
What is the SMILES notation for 2-[1-methyl-5-(thiophene-2-carbonyl)pyrrol-2-yl]acetic acid?
The canonical SMILES for 2-[1-methyl-5-(thiophene-2-carbonyl)pyrrol-2-yl]acetic acid is Cn1c(CC(=O)O)ccc1C(=O)c1cccs1.
What is the InChIKey of 2-[1-methyl-5-(thiophene-2-carbonyl)pyrrol-2-yl]acetic acid?
The InChIKey is WUVRICUWYGUYGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO3S/c1-13-8(7-11(14)15)4-5-9(13)12(16)10-3-2-6-17-10/h2-6H,7H2,1H3,(H,14,15).
What are the key properties of 2-[1-methyl-5-(thiophene-2-carbonyl)pyrrol-2-yl]acetic acid?
2-[1-methyl-5-(thiophene-2-carbonyl)pyrrol-2-yl]acetic acid has a molecular weight of 249.29 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-methyl-5-(thiophene-2-carbonyl)pyrrol-2-yl]acetic acid is sourced from PubChem (CID 18424377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).