6-amino-5-[5-[(3-chloro-4-fluorophenyl)carbamoylamino]-1-benzothiophen-2-yl]pyridine-3-carboxylic acid

C21H14ClFN4O3S — CID 121267842

IUPAC6-amino-5-[5-[(3-chloro-4-fluorophenyl)carbamoylamino]-1-benzothiophen-2-yl]pyridine-3-carboxylic acid
SMILESNc1ncc(C(=O)O)cc1-c1cc2cc(NC(=O)Nc3ccc(F)c(Cl)c3)ccc2s1
InChIInChI=1S/C21H14ClFN4O3S/c22-15-8-13(1-3-16(15)23)27-21(30)26-12-2-4-17-10(5-12)7-18(31-17)14-6-11(20(28)29)9-25-19(14)24/h1-9H,(H2,24,25)(H,28,29)(H2,26,27,30)
InChIKeyBQMYKEWNFFOEBA-UHFFFAOYSA-N
MW456.89 g/mol
LogP5.68
Rot. Bonds4

About 6-amino-5-[5-[(3-chloro-4-fluorophenyl)carbamoylamino]-1-benzothiophen-2-yl]pyridine-3-carboxylic acid

6-amino-5-[5-[(3-chloro-4-fluorophenyl)carbamoylamino]-1-benzothiophen-2-yl]pyridine-3-carboxylic acid (PubChem CID 121267842) has the molecular formula C21H14ClFN4O3S and a molecular weight of 456.89 g/mol. Its IUPAC name is 6-amino-5-[5-[(3-chloro-4-fluorophenyl)carbamoylamino]-1-benzothiophen-2-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-amino-5-[5-[(3-chloro-4-fluorophenyl)carbamoylamino]-1-benzothiophen-2-yl]pyridine-3-carboxylic acid
PubChem CID121267842
Molecular FormulaC21H14ClFN4O3S
Molecular Weight456.89 g/mol
Exact Mass456.05
IUPAC Name6-amino-5-[5-[(3-chloro-4-fluorophenyl)carbamoylamino]-1-benzothiophen-2-yl]pyridine-3-carboxylic acid
SMILESNc1ncc(C(=O)O)cc1-c1cc2cc(NC(=O)Nc3ccc(F)c(Cl)c3)ccc2s1
InChIInChI=1S/C21H14ClFN4O3S/c22-15-8-13(1-3-16(15)23)27-21(30)26-12-2-4-17-10(5-12)7-18(31-17)14-6-11(20(28)29)9-25-19(14)24/h1-9H,(H2,24,25)(H,28,29)(H2,26,27,30)
InChIKeyBQMYKEWNFFOEBA-UHFFFAOYSA-N
XLogP5.68
TPSA117.34 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.89
LogP ≤ 55.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-amino-5-[5-[(3-chloro-4-fluorophenyl)carbamoylamino]-1-benzothiophen-2-yl]pyridine-3-carboxylic acid?
The IUPAC name of 6-amino-5-[5-[(3-chloro-4-fluorophenyl)carbamoylamino]-1-benzothiophen-2-yl]pyridine-3-carboxylic acid (CID 121267842) is 6-amino-5-[5-[(3-chloro-4-fluorophenyl)carbamoylamino]-1-benzothiophen-2-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-amino-5-[5-[(3-chloro-4-fluorophenyl)carbamoylamino]-1-benzothiophen-2-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-amino-5-[5-[(3-chloro-4-fluorophenyl)carbamoylamino]-1-benzothiophen-2-yl]pyridine-3-carboxylic acid is Nc1ncc(C(=O)O)cc1-c1cc2cc(NC(=O)Nc3ccc(F)c(Cl)c3)ccc2s1.
What is the InChIKey of 6-amino-5-[5-[(3-chloro-4-fluorophenyl)carbamoylamino]-1-benzothiophen-2-yl]pyridine-3-carboxylic acid?
The InChIKey is BQMYKEWNFFOEBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClFN4O3S/c22-15-8-13(1-3-16(15)23)27-21(30)26-12-2-4-17-10(5-12)7-18(31-17)14-6-11(20(28)29)9-25-19(14)24/h1-9H,(H2,24,25)(H,28,29)(H2,26,27,30).
What are the key properties of 6-amino-5-[5-[(3-chloro-4-fluorophenyl)carbamoylamino]-1-benzothiophen-2-yl]pyridine-3-carboxylic acid?
6-amino-5-[5-[(3-chloro-4-fluorophenyl)carbamoylamino]-1-benzothiophen-2-yl]pyridine-3-carboxylic acid has a molecular weight of 456.89 g/mol, XLogP of 5.68, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-[5-[(3-chloro-4-fluorophenyl)carbamoylamino]-1-benzothiophen-2-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 121267842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).