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

C18H18ClN3O3S — CID 155545972

IUPAC3-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]benzoic acid;hydrochloride
SMILESCc1ccc2c(N)c(C(=O)NCCc3cccc(C(=O)O)c3)sc2n1.Cl
InChIInChI=1S/C18H17N3O3S.ClH/c1-10-5-6-13-14(19)15(25-17(13)21-10)16(22)20-8-7-11-3-2-4-12(9-11)18(23)24;/h2-6,9H,7-8,19H2,1H3,(H,20,22)(H,23,24);1H
InChIKeyHYVLCODSHMIDNL-UHFFFAOYSA-N
MW391.88 g/mol
LogP3.28
Rot. Bonds5

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

3-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]benzoic acid;hydrochloride (PubChem CID 155545972) has the molecular formula C18H18ClN3O3S and a molecular weight of 391.88 g/mol. Its IUPAC name is 3-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]benzoic acid;hydrochloride.

Molecular Properties

Compound Name3-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]benzoic acid;hydrochloride
PubChem CID155545972
Molecular FormulaC18H18ClN3O3S
Molecular Weight391.88 g/mol
Exact Mass391.08
IUPAC Name3-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]benzoic acid;hydrochloride
SMILESCc1ccc2c(N)c(C(=O)NCCc3cccc(C(=O)O)c3)sc2n1.Cl
InChIInChI=1S/C18H17N3O3S.ClH/c1-10-5-6-13-14(19)15(25-17(13)21-10)16(22)20-8-7-11-3-2-4-12(9-11)18(23)24;/h2-6,9H,7-8,19H2,1H3,(H,20,22)(H,23,24);1H
InChIKeyHYVLCODSHMIDNL-UHFFFAOYSA-N
XLogP3.28
TPSA105.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.88
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]benzoic acid;hydrochloride?
The IUPAC name of 3-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]benzoic acid;hydrochloride (CID 155545972) is 3-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]benzoic acid;hydrochloride.
What is the SMILES notation for 3-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]benzoic acid;hydrochloride?
The canonical SMILES for 3-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]benzoic acid;hydrochloride is Cc1ccc2c(N)c(C(=O)NCCc3cccc(C(=O)O)c3)sc2n1.Cl.
What is the InChIKey of 3-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]benzoic acid;hydrochloride?
The InChIKey is HYVLCODSHMIDNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3S.ClH/c1-10-5-6-13-14(19)15(25-17(13)21-10)16(22)20-8-7-11-3-2-4-12(9-11)18(23)24;/h2-6,9H,7-8,19H2,1H3,(H,20,22)(H,23,24);1H.
What are the key properties of 3-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]benzoic acid;hydrochloride?
3-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]benzoic acid;hydrochloride has a molecular weight of 391.88 g/mol, XLogP of 3.28, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]benzoic acid;hydrochloride is sourced from PubChem (CID 155545972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).