4-(1-benzothiophene-2-carbonyl)-1H-pyrrole-2-carboxylic acid

C14H9NO3S — CID 61406648

IUPAC4-(1-benzothiophene-2-carbonyl)-1H-pyrrole-2-carboxylic acid
SMILESO=C(O)c1cc(C(=O)c2cc3ccccc3s2)c[nH]1
InChIInChI=1S/C14H9NO3S/c16-13(9-5-10(14(17)18)15-7-9)12-6-8-3-1-2-4-11(8)19-12/h1-7,15H,(H,17,18)
InChIKeyXASRLQXGWIDXLP-UHFFFAOYSA-N
MW271.30 g/mol
LogP3.16
Rot. Bonds3

About 4-(1-benzothiophene-2-carbonyl)-1H-pyrrole-2-carboxylic acid

4-(1-benzothiophene-2-carbonyl)-1H-pyrrole-2-carboxylic acid (PubChem CID 61406648) has the molecular formula C14H9NO3S and a molecular weight of 271.30 g/mol. Its IUPAC name is 4-(1-benzothiophene-2-carbonyl)-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-(1-benzothiophene-2-carbonyl)-1H-pyrrole-2-carboxylic acid
PubChem CID61406648
Molecular FormulaC14H9NO3S
Molecular Weight271.30 g/mol
Exact Mass271.03
IUPAC Name4-(1-benzothiophene-2-carbonyl)-1H-pyrrole-2-carboxylic acid
SMILESO=C(O)c1cc(C(=O)c2cc3ccccc3s2)c[nH]1
InChIInChI=1S/C14H9NO3S/c16-13(9-5-10(14(17)18)15-7-9)12-6-8-3-1-2-4-11(8)19-12/h1-7,15H,(H,17,18)
InChIKeyXASRLQXGWIDXLP-UHFFFAOYSA-N
XLogP3.16
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.30
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-benzothiophen-2-yl(phenyl)methanone
CID 3842890
bis(1-benzothiophen-2-yl)methanone
CID 5330534
[5-(1-benzothiophene-2-carbonyl)thiophen-2-yl]-(1-benzothiophen-2-yl)methanone
CID 58875873
1-benzothiophen-2-yl-(3-hydroxyphenyl)methanone
CID 118714408
1-benzothiophen-2-yl(1H-indol-2-yl)methanone
CID 134955887
1-benzothiophen-2-yl(furan-3-yl)methanone
CID 71739499
benzamide;1-benzothiophene-2-carboxylic acid
CID 158859851
1-benzothiophen-2-yl-(5-methylthiophen-3-yl)methanone
CID 114976116
4-(3-bromobenzoyl)-1H-pyrrole-2-carboxylic acid
CID 18526081
1-benzothiophen-2-yl-(1-methylpyrazol-4-yl)methanone
CID 114963979
1-benzothiophen-2-yl(quinolin-7-yl)methanone
CID 115791003
1-benzothiophen-2-yl(quinolin-6-yl)methanone
CID 115790588

Frequently Asked Questions

What is the IUPAC name of 4-(1-benzothiophene-2-carbonyl)-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 4-(1-benzothiophene-2-carbonyl)-1H-pyrrole-2-carboxylic acid (CID 61406648) is 4-(1-benzothiophene-2-carbonyl)-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-(1-benzothiophene-2-carbonyl)-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 4-(1-benzothiophene-2-carbonyl)-1H-pyrrole-2-carboxylic acid is O=C(O)c1cc(C(=O)c2cc3ccccc3s2)c[nH]1.
What is the InChIKey of 4-(1-benzothiophene-2-carbonyl)-1H-pyrrole-2-carboxylic acid?
The InChIKey is XASRLQXGWIDXLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9NO3S/c16-13(9-5-10(14(17)18)15-7-9)12-6-8-3-1-2-4-11(8)19-12/h1-7,15H,(H,17,18).
What are the key properties of 4-(1-benzothiophene-2-carbonyl)-1H-pyrrole-2-carboxylic acid?
4-(1-benzothiophene-2-carbonyl)-1H-pyrrole-2-carboxylic acid has a molecular weight of 271.30 g/mol, XLogP of 3.16, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzothiophene-2-carbonyl)-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 61406648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).