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

C22H17FN4O3S — CID 121267840

IUPAC6-amino-5-[5-[(2-fluoro-5-methylphenyl)carbamoylamino]-1-benzothiophen-2-yl]pyridine-3-carboxylic acid
SMILESCc1ccc(F)c(NC(=O)Nc2ccc3sc(-c4cc(C(=O)O)cnc4N)cc3c2)c1
InChIInChI=1S/C22H17FN4O3S/c1-11-2-4-16(23)17(6-11)27-22(30)26-14-3-5-18-12(7-14)9-19(31-18)15-8-13(21(28)29)10-25-20(15)24/h2-10H,1H3,(H2,24,25)(H,28,29)(H2,26,27,30)
InChIKeyVCMPOKHWDHLSMS-UHFFFAOYSA-N
MW436.47 g/mol
LogP5.34
Rot. Bonds4

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

6-amino-5-[5-[(2-fluoro-5-methylphenyl)carbamoylamino]-1-benzothiophen-2-yl]pyridine-3-carboxylic acid (PubChem CID 121267840) has the molecular formula C22H17FN4O3S and a molecular weight of 436.47 g/mol. Its IUPAC name is 6-amino-5-[5-[(2-fluoro-5-methylphenyl)carbamoylamino]-1-benzothiophen-2-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-amino-5-[5-[(2-fluoro-5-methylphenyl)carbamoylamino]-1-benzothiophen-2-yl]pyridine-3-carboxylic acid
PubChem CID121267840
Molecular FormulaC22H17FN4O3S
Molecular Weight436.47 g/mol
Exact Mass436.10
IUPAC Name6-amino-5-[5-[(2-fluoro-5-methylphenyl)carbamoylamino]-1-benzothiophen-2-yl]pyridine-3-carboxylic acid
SMILESCc1ccc(F)c(NC(=O)Nc2ccc3sc(-c4cc(C(=O)O)cnc4N)cc3c2)c1
InChIInChI=1S/C22H17FN4O3S/c1-11-2-4-16(23)17(6-11)27-22(30)26-14-3-5-18-12(7-14)9-19(31-18)15-8-13(21(28)29)10-25-20(15)24/h2-10H,1H3,(H2,24,25)(H,28,29)(H2,26,27,30)
InChIKeyVCMPOKHWDHLSMS-UHFFFAOYSA-N
XLogP5.34
TPSA117.34 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.47
LogP ≤ 55.34
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-[(2-fluoro-5-methylphenyl)carbamoylamino]-1-benzothiophen-2-yl]pyridine-3-carboxylic acid?
The IUPAC name of 6-amino-5-[5-[(2-fluoro-5-methylphenyl)carbamoylamino]-1-benzothiophen-2-yl]pyridine-3-carboxylic acid (CID 121267840) is 6-amino-5-[5-[(2-fluoro-5-methylphenyl)carbamoylamino]-1-benzothiophen-2-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-amino-5-[5-[(2-fluoro-5-methylphenyl)carbamoylamino]-1-benzothiophen-2-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-amino-5-[5-[(2-fluoro-5-methylphenyl)carbamoylamino]-1-benzothiophen-2-yl]pyridine-3-carboxylic acid is Cc1ccc(F)c(NC(=O)Nc2ccc3sc(-c4cc(C(=O)O)cnc4N)cc3c2)c1.
What is the InChIKey of 6-amino-5-[5-[(2-fluoro-5-methylphenyl)carbamoylamino]-1-benzothiophen-2-yl]pyridine-3-carboxylic acid?
The InChIKey is VCMPOKHWDHLSMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN4O3S/c1-11-2-4-16(23)17(6-11)27-22(30)26-14-3-5-18-12(7-14)9-19(31-18)15-8-13(21(28)29)10-25-20(15)24/h2-10H,1H3,(H2,24,25)(H,28,29)(H2,26,27,30).
What are the key properties of 6-amino-5-[5-[(2-fluoro-5-methylphenyl)carbamoylamino]-1-benzothiophen-2-yl]pyridine-3-carboxylic acid?
6-amino-5-[5-[(2-fluoro-5-methylphenyl)carbamoylamino]-1-benzothiophen-2-yl]pyridine-3-carboxylic acid has a molecular weight of 436.47 g/mol, XLogP of 5.34, 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-[(2-fluoro-5-methylphenyl)carbamoylamino]-1-benzothiophen-2-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 121267840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).