4-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]benzoic acid

C18H17N3O3S — CID 148648834

IUPAC4-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]benzoic acid
SMILESCc1ccc2c(N)c(C(=O)NCCc3ccc(C(=O)O)cc3)sc2n1
InChIInChI=1S/C18H17N3O3S/c1-10-2-7-13-14(19)15(25-17(13)21-10)16(22)20-9-8-11-3-5-12(6-4-11)18(23)24/h2-7H,8-9,19H2,1H3,(H,20,22)(H,23,24)
InChIKeyNLNAFDQBPFOWID-UHFFFAOYSA-N
MW355.42 g/mol
LogP2.86
Rot. Bonds5

About 4-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]benzoic acid

4-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]benzoic acid (PubChem CID 148648834) has the molecular formula C18H17N3O3S and a molecular weight of 355.42 g/mol. Its IUPAC name is 4-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]benzoic acid
PubChem CID148648834
Molecular FormulaC18H17N3O3S
Molecular Weight355.42 g/mol
Exact Mass355.10
IUPAC Name4-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]benzoic acid
SMILESCc1ccc2c(N)c(C(=O)NCCc3ccc(C(=O)O)cc3)sc2n1
InChIInChI=1S/C18H17N3O3S/c1-10-2-7-13-14(19)15(25-17(13)21-10)16(22)20-9-8-11-3-5-12(6-4-11)18(23)24/h2-7H,8-9,19H2,1H3,(H,20,22)(H,23,24)
InChIKeyNLNAFDQBPFOWID-UHFFFAOYSA-N
XLogP2.86
TPSA105.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]benzoic acid?
The IUPAC name of 4-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]benzoic acid (CID 148648834) is 4-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]benzoic acid is Cc1ccc2c(N)c(C(=O)NCCc3ccc(C(=O)O)cc3)sc2n1.
What is the InChIKey of 4-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]benzoic acid?
The InChIKey is NLNAFDQBPFOWID-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3S/c1-10-2-7-13-14(19)15(25-17(13)21-10)16(22)20-9-8-11-3-5-12(6-4-11)18(23)24/h2-7H,8-9,19H2,1H3,(H,20,22)(H,23,24).
What are the key properties of 4-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]benzoic acid?
4-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]benzoic acid has a molecular weight of 355.42 g/mol, XLogP of 2.86, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]benzoic acid is sourced from PubChem (CID 148648834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).