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

C19H20ClN3O3S — CID 155556827

IUPAC2-[3-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]phenyl]acetic acid;hydrochloride
SMILESCc1ccc2c(N)c(C(=O)NCCc3cccc(CC(=O)O)c3)sc2n1.Cl
InChIInChI=1S/C19H19N3O3S.ClH/c1-11-5-6-14-16(20)17(26-19(14)22-11)18(25)21-8-7-12-3-2-4-13(9-12)10-15(23)24;/h2-6,9H,7-8,10,20H2,1H3,(H,21,25)(H,23,24);1H
InChIKeySACPPRASIJQEMJ-UHFFFAOYSA-N
MW405.91 g/mol
LogP3.21
Rot. Bonds6

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

2-[3-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]phenyl]acetic acid;hydrochloride (PubChem CID 155556827) has the molecular formula C19H20ClN3O3S and a molecular weight of 405.91 g/mol. Its IUPAC name is 2-[3-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]phenyl]acetic acid;hydrochloride.

Molecular Properties

Compound Name2-[3-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]phenyl]acetic acid;hydrochloride
PubChem CID155556827
Molecular FormulaC19H20ClN3O3S
Molecular Weight405.91 g/mol
Exact Mass405.09
IUPAC Name2-[3-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]phenyl]acetic acid;hydrochloride
SMILESCc1ccc2c(N)c(C(=O)NCCc3cccc(CC(=O)O)c3)sc2n1.Cl
InChIInChI=1S/C19H19N3O3S.ClH/c1-11-5-6-14-16(20)17(26-19(14)22-11)18(25)21-8-7-12-3-2-4-13(9-12)10-15(23)24;/h2-6,9H,7-8,10,20H2,1H3,(H,21,25)(H,23,24);1H
InChIKeySACPPRASIJQEMJ-UHFFFAOYSA-N
XLogP3.21
TPSA105.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.91
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]phenyl]acetic acid;hydrochloride?
The IUPAC name of 2-[3-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]phenyl]acetic acid;hydrochloride (CID 155556827) is 2-[3-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]phenyl]acetic acid;hydrochloride.
What is the SMILES notation for 2-[3-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]phenyl]acetic acid;hydrochloride?
The canonical SMILES for 2-[3-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]phenyl]acetic acid;hydrochloride is Cc1ccc2c(N)c(C(=O)NCCc3cccc(CC(=O)O)c3)sc2n1.Cl.
What is the InChIKey of 2-[3-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]phenyl]acetic acid;hydrochloride?
The InChIKey is SACPPRASIJQEMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3S.ClH/c1-11-5-6-14-16(20)17(26-19(14)22-11)18(25)21-8-7-12-3-2-4-13(9-12)10-15(23)24;/h2-6,9H,7-8,10,20H2,1H3,(H,21,25)(H,23,24);1H.
What are the key properties of 2-[3-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]phenyl]acetic acid;hydrochloride?
2-[3-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]phenyl]acetic acid;hydrochloride has a molecular weight of 405.91 g/mol, XLogP of 3.21, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]phenyl]acetic acid;hydrochloride is sourced from PubChem (CID 155556827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).