2-amino-3-[5-chloro-7-(furan-2-ylmethylamino)-3-methylthieno[3,2-b]pyridin-2-yl]propanoic acid;dihydrochloride

C16H18Cl3N3O3S — CID 155059864

IUPAC2-amino-3-[5-chloro-7-(furan-2-ylmethylamino)-3-methylthieno[3,2-b]pyridin-2-yl]propanoic acid;dihydrochloride
SMILESCc1c(CC(N)C(=O)O)sc2c(NCc3ccco3)cc(Cl)nc12.Cl.Cl
InChIInChI=1S/C16H16ClN3O3S.2ClH/c1-8-12(5-10(18)16(21)22)24-15-11(6-13(17)20-14(8)15)19-7-9-3-2-4-23-9;;/h2-4,6,10H,5,7,18H2,1H3,(H,19,20)(H,21,22);2*1H
InChIKeySVYXWMVGTZJOJH-UHFFFAOYSA-N
MW438.76 g/mol
LogP4.26
Rot. Bonds6

About 2-amino-3-[5-chloro-7-(furan-2-ylmethylamino)-3-methylthieno[3,2-b]pyridin-2-yl]propanoic acid;dihydrochloride

2-amino-3-[5-chloro-7-(furan-2-ylmethylamino)-3-methylthieno[3,2-b]pyridin-2-yl]propanoic acid;dihydrochloride (PubChem CID 155059864) has the molecular formula C16H18Cl3N3O3S and a molecular weight of 438.76 g/mol. Its IUPAC name is 2-amino-3-[5-chloro-7-(furan-2-ylmethylamino)-3-methylthieno[3,2-b]pyridin-2-yl]propanoic acid;dihydrochloride.

Molecular Properties

Compound Name2-amino-3-[5-chloro-7-(furan-2-ylmethylamino)-3-methylthieno[3,2-b]pyridin-2-yl]propanoic acid;dihydrochloride
PubChem CID155059864
Molecular FormulaC16H18Cl3N3O3S
Molecular Weight438.76 g/mol
Exact Mass437.01
IUPAC Name2-amino-3-[5-chloro-7-(furan-2-ylmethylamino)-3-methylthieno[3,2-b]pyridin-2-yl]propanoic acid;dihydrochloride
SMILESCc1c(CC(N)C(=O)O)sc2c(NCc3ccco3)cc(Cl)nc12.Cl.Cl
InChIInChI=1S/C16H16ClN3O3S.2ClH/c1-8-12(5-10(18)16(21)22)24-15-11(6-13(17)20-14(8)15)19-7-9-3-2-4-23-9;;/h2-4,6,10H,5,7,18H2,1H3,(H,19,20)(H,21,22);2*1H
InChIKeySVYXWMVGTZJOJH-UHFFFAOYSA-N
XLogP4.26
TPSA101.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.76
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[5-chloro-7-(furan-2-ylmethylamino)-3-methylthieno[3,2-b]pyridin-2-yl]propanoic acid;dihydrochloride?
The IUPAC name of 2-amino-3-[5-chloro-7-(furan-2-ylmethylamino)-3-methylthieno[3,2-b]pyridin-2-yl]propanoic acid;dihydrochloride (CID 155059864) is 2-amino-3-[5-chloro-7-(furan-2-ylmethylamino)-3-methylthieno[3,2-b]pyridin-2-yl]propanoic acid;dihydrochloride.
What is the SMILES notation for 2-amino-3-[5-chloro-7-(furan-2-ylmethylamino)-3-methylthieno[3,2-b]pyridin-2-yl]propanoic acid;dihydrochloride?
The canonical SMILES for 2-amino-3-[5-chloro-7-(furan-2-ylmethylamino)-3-methylthieno[3,2-b]pyridin-2-yl]propanoic acid;dihydrochloride is Cc1c(CC(N)C(=O)O)sc2c(NCc3ccco3)cc(Cl)nc12.Cl.Cl.
What is the InChIKey of 2-amino-3-[5-chloro-7-(furan-2-ylmethylamino)-3-methylthieno[3,2-b]pyridin-2-yl]propanoic acid;dihydrochloride?
The InChIKey is SVYXWMVGTZJOJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O3S.2ClH/c1-8-12(5-10(18)16(21)22)24-15-11(6-13(17)20-14(8)15)19-7-9-3-2-4-23-9;;/h2-4,6,10H,5,7,18H2,1H3,(H,19,20)(H,21,22);2*1H.
What are the key properties of 2-amino-3-[5-chloro-7-(furan-2-ylmethylamino)-3-methylthieno[3,2-b]pyridin-2-yl]propanoic acid;dihydrochloride?
2-amino-3-[5-chloro-7-(furan-2-ylmethylamino)-3-methylthieno[3,2-b]pyridin-2-yl]propanoic acid;dihydrochloride has a molecular weight of 438.76 g/mol, XLogP of 4.26, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[5-chloro-7-(furan-2-ylmethylamino)-3-methylthieno[3,2-b]pyridin-2-yl]propanoic acid;dihydrochloride is sourced from PubChem (CID 155059864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).