4-[5-(7-chloro-4-fluoro-1-benzothiophen-2-yl)-1H-pyrrol-2-yl]benzoic acid

C19H11ClFNO2S — CID 18709783

IUPAC4-[5-(7-chloro-4-fluoro-1-benzothiophen-2-yl)-1H-pyrrol-2-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(-c3cc4c(F)ccc(Cl)c4s3)[nH]2)cc1
InChIInChI=1S/C19H11ClFNO2S/c20-13-5-6-14(21)12-9-17(25-18(12)13)16-8-7-15(22-16)10-1-3-11(4-2-10)19(23)24/h1-9,22H,(H,23,24)
InChIKeyUADJJNZZLYCWOH-UHFFFAOYSA-N
MW371.82 g/mol
LogP6.05
Rot. Bonds3

About 4-[5-(7-chloro-4-fluoro-1-benzothiophen-2-yl)-1H-pyrrol-2-yl]benzoic acid

4-[5-(7-chloro-4-fluoro-1-benzothiophen-2-yl)-1H-pyrrol-2-yl]benzoic acid (PubChem CID 18709783) has the molecular formula C19H11ClFNO2S and a molecular weight of 371.82 g/mol. Its IUPAC name is 4-[5-(7-chloro-4-fluoro-1-benzothiophen-2-yl)-1H-pyrrol-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-(7-chloro-4-fluoro-1-benzothiophen-2-yl)-1H-pyrrol-2-yl]benzoic acid
PubChem CID18709783
Molecular FormulaC19H11ClFNO2S
Molecular Weight371.82 g/mol
Exact Mass371.02
IUPAC Name4-[5-(7-chloro-4-fluoro-1-benzothiophen-2-yl)-1H-pyrrol-2-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(-c3cc4c(F)ccc(Cl)c4s3)[nH]2)cc1
InChIInChI=1S/C19H11ClFNO2S/c20-13-5-6-14(21)12-9-17(25-18(12)13)16-8-7-15(22-16)10-1-3-11(4-2-10)19(23)24/h1-9,22H,(H,23,24)
InChIKeyUADJJNZZLYCWOH-UHFFFAOYSA-N
XLogP6.05
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.82
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(7-chloro-4-fluoro-1-benzothiophen-2-yl)-1H-pyrrol-2-yl]benzoic acid?
The IUPAC name of 4-[5-(7-chloro-4-fluoro-1-benzothiophen-2-yl)-1H-pyrrol-2-yl]benzoic acid (CID 18709783) is 4-[5-(7-chloro-4-fluoro-1-benzothiophen-2-yl)-1H-pyrrol-2-yl]benzoic acid.
What is the SMILES notation for 4-[5-(7-chloro-4-fluoro-1-benzothiophen-2-yl)-1H-pyrrol-2-yl]benzoic acid?
The canonical SMILES for 4-[5-(7-chloro-4-fluoro-1-benzothiophen-2-yl)-1H-pyrrol-2-yl]benzoic acid is O=C(O)c1ccc(-c2ccc(-c3cc4c(F)ccc(Cl)c4s3)[nH]2)cc1.
What is the InChIKey of 4-[5-(7-chloro-4-fluoro-1-benzothiophen-2-yl)-1H-pyrrol-2-yl]benzoic acid?
The InChIKey is UADJJNZZLYCWOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11ClFNO2S/c20-13-5-6-14(21)12-9-17(25-18(12)13)16-8-7-15(22-16)10-1-3-11(4-2-10)19(23)24/h1-9,22H,(H,23,24).
What are the key properties of 4-[5-(7-chloro-4-fluoro-1-benzothiophen-2-yl)-1H-pyrrol-2-yl]benzoic acid?
4-[5-(7-chloro-4-fluoro-1-benzothiophen-2-yl)-1H-pyrrol-2-yl]benzoic acid has a molecular weight of 371.82 g/mol, XLogP of 6.05, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(7-chloro-4-fluoro-1-benzothiophen-2-yl)-1H-pyrrol-2-yl]benzoic acid is sourced from PubChem (CID 18709783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).