2-[[2-[4-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]phenyl]acetyl]amino]acetic acid

C19H14ClFN2O4S — CID 166224799

IUPAC2-[[2-[4-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]phenyl]acetyl]amino]acetic acid
SMILESO=C(O)CNC(=O)Cc1ccc(NC(=O)c2sc3cc(F)ccc3c2Cl)cc1
InChIInChI=1S/C19H14ClFN2O4S/c20-17-13-6-3-11(21)8-14(13)28-18(17)19(27)23-12-4-1-10(2-5-12)7-15(24)22-9-16(25)26/h1-6,8H,7,9H2,(H,22,24)(H,23,27)(H,25,26)
InChIKeyLRCLBTKLQOPKDL-UHFFFAOYSA-N
MW420.85 g/mol
LogP3.69
Rot. Bonds6

About 2-[[2-[4-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]phenyl]acetyl]amino]acetic acid

2-[[2-[4-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]phenyl]acetyl]amino]acetic acid (PubChem CID 166224799) has the molecular formula C19H14ClFN2O4S and a molecular weight of 420.85 g/mol. Its IUPAC name is 2-[[2-[4-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]phenyl]acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[4-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]phenyl]acetyl]amino]acetic acid
PubChem CID166224799
Molecular FormulaC19H14ClFN2O4S
Molecular Weight420.85 g/mol
Exact Mass420.03
IUPAC Name2-[[2-[4-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]phenyl]acetyl]amino]acetic acid
SMILESO=C(O)CNC(=O)Cc1ccc(NC(=O)c2sc3cc(F)ccc3c2Cl)cc1
InChIInChI=1S/C19H14ClFN2O4S/c20-17-13-6-3-11(21)8-14(13)28-18(17)19(27)23-12-4-1-10(2-5-12)7-15(24)22-9-16(25)26/h1-6,8H,7,9H2,(H,22,24)(H,23,27)(H,25,26)
InChIKeyLRCLBTKLQOPKDL-UHFFFAOYSA-N
XLogP3.69
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.85
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]phenyl]acetyl]amino]acetic acid?
The IUPAC name of 2-[[2-[4-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]phenyl]acetyl]amino]acetic acid (CID 166224799) is 2-[[2-[4-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]phenyl]acetyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[4-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]phenyl]acetyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[4-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]phenyl]acetyl]amino]acetic acid is O=C(O)CNC(=O)Cc1ccc(NC(=O)c2sc3cc(F)ccc3c2Cl)cc1.
What is the InChIKey of 2-[[2-[4-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]phenyl]acetyl]amino]acetic acid?
The InChIKey is LRCLBTKLQOPKDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClFN2O4S/c20-17-13-6-3-11(21)8-14(13)28-18(17)19(27)23-12-4-1-10(2-5-12)7-15(24)22-9-16(25)26/h1-6,8H,7,9H2,(H,22,24)(H,23,27)(H,25,26).
What are the key properties of 2-[[2-[4-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]phenyl]acetyl]amino]acetic acid?
2-[[2-[4-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]phenyl]acetyl]amino]acetic acid has a molecular weight of 420.85 g/mol, XLogP of 3.69, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]phenyl]acetyl]amino]acetic acid is sourced from PubChem (CID 166224799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).