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

C22H18N4O3S — CID 121267897

IUPAC6-amino-5-[5-[(3-methylphenyl)carbamoylamino]-1-benzothiophen-2-yl]pyridine-3-carboxylic acid
SMILESCc1cccc(NC(=O)Nc2ccc3sc(-c4cc(C(=O)O)cnc4N)cc3c2)c1
InChIInChI=1S/C22H18N4O3S/c1-12-3-2-4-15(7-12)25-22(29)26-16-5-6-18-13(8-16)10-19(30-18)17-9-14(21(27)28)11-24-20(17)23/h2-11H,1H3,(H2,23,24)(H,27,28)(H2,25,26,29)
InChIKeyTXXDAZXASGFEBC-UHFFFAOYSA-N
MW418.48 g/mol
LogP5.20
Rot. Bonds4

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

6-amino-5-[5-[(3-methylphenyl)carbamoylamino]-1-benzothiophen-2-yl]pyridine-3-carboxylic acid (PubChem CID 121267897) has the molecular formula C22H18N4O3S and a molecular weight of 418.48 g/mol. Its IUPAC name is 6-amino-5-[5-[(3-methylphenyl)carbamoylamino]-1-benzothiophen-2-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-amino-5-[5-[(3-methylphenyl)carbamoylamino]-1-benzothiophen-2-yl]pyridine-3-carboxylic acid
PubChem CID121267897
Molecular FormulaC22H18N4O3S
Molecular Weight418.48 g/mol
Exact Mass418.11
IUPAC Name6-amino-5-[5-[(3-methylphenyl)carbamoylamino]-1-benzothiophen-2-yl]pyridine-3-carboxylic acid
SMILESCc1cccc(NC(=O)Nc2ccc3sc(-c4cc(C(=O)O)cnc4N)cc3c2)c1
InChIInChI=1S/C22H18N4O3S/c1-12-3-2-4-15(7-12)25-22(29)26-16-5-6-18-13(8-16)10-19(30-18)17-9-14(21(27)28)11-24-20(17)23/h2-11H,1H3,(H2,23,24)(H,27,28)(H2,25,26,29)
InChIKeyTXXDAZXASGFEBC-UHFFFAOYSA-N
XLogP5.20
TPSA117.34 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.48
LogP ≤ 55.20
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-methylphenyl)carbamoylamino]-1-benzothiophen-2-yl]pyridine-3-carboxylic acid?
The IUPAC name of 6-amino-5-[5-[(3-methylphenyl)carbamoylamino]-1-benzothiophen-2-yl]pyridine-3-carboxylic acid (CID 121267897) is 6-amino-5-[5-[(3-methylphenyl)carbamoylamino]-1-benzothiophen-2-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-amino-5-[5-[(3-methylphenyl)carbamoylamino]-1-benzothiophen-2-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-amino-5-[5-[(3-methylphenyl)carbamoylamino]-1-benzothiophen-2-yl]pyridine-3-carboxylic acid is Cc1cccc(NC(=O)Nc2ccc3sc(-c4cc(C(=O)O)cnc4N)cc3c2)c1.
What is the InChIKey of 6-amino-5-[5-[(3-methylphenyl)carbamoylamino]-1-benzothiophen-2-yl]pyridine-3-carboxylic acid?
The InChIKey is TXXDAZXASGFEBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O3S/c1-12-3-2-4-15(7-12)25-22(29)26-16-5-6-18-13(8-16)10-19(30-18)17-9-14(21(27)28)11-24-20(17)23/h2-11H,1H3,(H2,23,24)(H,27,28)(H2,25,26,29).
What are the key properties of 6-amino-5-[5-[(3-methylphenyl)carbamoylamino]-1-benzothiophen-2-yl]pyridine-3-carboxylic acid?
6-amino-5-[5-[(3-methylphenyl)carbamoylamino]-1-benzothiophen-2-yl]pyridine-3-carboxylic acid has a molecular weight of 418.48 g/mol, XLogP of 5.20, 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-methylphenyl)carbamoylamino]-1-benzothiophen-2-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 121267897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).