2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-[(5-chloro-2-pyridinyl)carbamoyl]benzoic acid

C22H13Cl2N3O4S — CID 155544198

IUPAC2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-[(5-chloro-2-pyridinyl)carbamoyl]benzoic acid
SMILESO=C(Nc1ccc(Cl)cn1)c1ccc(C(=O)O)c(NC(=O)c2sc3ccccc3c2Cl)c1
InChIInChI=1S/C22H13Cl2N3O4S/c23-12-6-8-17(25-10-12)27-20(28)11-5-7-13(22(30)31)15(9-11)26-21(29)19-18(24)14-3-1-2-4-16(14)32-19/h1-10H,(H,26,29)(H,30,31)(H,25,27,28)
InChIKeyWZTIRVMYDPGSPI-UHFFFAOYSA-N
MW486.34 g/mol
LogP5.81
Rot. Bonds5

About 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-[(5-chloro-2-pyridinyl)carbamoyl]benzoic acid

2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-[(5-chloro-2-pyridinyl)carbamoyl]benzoic acid (PubChem CID 155544198) has the molecular formula C22H13Cl2N3O4S and a molecular weight of 486.34 g/mol. Its IUPAC name is 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-[(5-chloro-2-pyridinyl)carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-[(5-chloro-2-pyridinyl)carbamoyl]benzoic acid
PubChem CID155544198
Molecular FormulaC22H13Cl2N3O4S
Molecular Weight486.34 g/mol
Exact Mass485.00
IUPAC Name2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-[(5-chloro-2-pyridinyl)carbamoyl]benzoic acid
SMILESO=C(Nc1ccc(Cl)cn1)c1ccc(C(=O)O)c(NC(=O)c2sc3ccccc3c2Cl)c1
InChIInChI=1S/C22H13Cl2N3O4S/c23-12-6-8-17(25-10-12)27-20(28)11-5-7-13(22(30)31)15(9-11)26-21(29)19-18(24)14-3-1-2-4-16(14)32-19/h1-10H,(H,26,29)(H,30,31)(H,25,27,28)
InChIKeyWZTIRVMYDPGSPI-UHFFFAOYSA-N
XLogP5.81
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.34
LogP ≤ 55.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-[(5-chloro-2-pyridinyl)carbamoyl]benzoic acid?
The IUPAC name of 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-[(5-chloro-2-pyridinyl)carbamoyl]benzoic acid (CID 155544198) is 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-[(5-chloro-2-pyridinyl)carbamoyl]benzoic acid.
What is the SMILES notation for 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-[(5-chloro-2-pyridinyl)carbamoyl]benzoic acid?
The canonical SMILES for 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-[(5-chloro-2-pyridinyl)carbamoyl]benzoic acid is O=C(Nc1ccc(Cl)cn1)c1ccc(C(=O)O)c(NC(=O)c2sc3ccccc3c2Cl)c1.
What is the InChIKey of 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-[(5-chloro-2-pyridinyl)carbamoyl]benzoic acid?
The InChIKey is WZTIRVMYDPGSPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13Cl2N3O4S/c23-12-6-8-17(25-10-12)27-20(28)11-5-7-13(22(30)31)15(9-11)26-21(29)19-18(24)14-3-1-2-4-16(14)32-19/h1-10H,(H,26,29)(H,30,31)(H,25,27,28).
What are the key properties of 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-[(5-chloro-2-pyridinyl)carbamoyl]benzoic acid?
2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-[(5-chloro-2-pyridinyl)carbamoyl]benzoic acid has a molecular weight of 486.34 g/mol, XLogP of 5.81, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-[(5-chloro-2-pyridinyl)carbamoyl]benzoic acid is sourced from PubChem (CID 155544198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).