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

C16H16ClN3O3S — CID 155059865

IUPAC2-amino-3-[5-chloro-7-(furan-2-ylmethylamino)-3-methylthieno[3,2-b]pyridin-2-yl]propanoic acid
SMILESCc1c(CC(N)C(=O)O)sc2c(NCc3ccco3)cc(Cl)nc12
InChIInChI=1S/C16H16ClN3O3S/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)
InChIKeyASHAYZCGKFRBTN-UHFFFAOYSA-N
MW365.84 g/mol
LogP3.42
Rot. Bonds6

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

2-amino-3-[5-chloro-7-(furan-2-ylmethylamino)-3-methylthieno[3,2-b]pyridin-2-yl]propanoic acid (PubChem CID 155059865) has the molecular formula C16H16ClN3O3S and a molecular weight of 365.84 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.

Molecular Properties

Compound Name2-amino-3-[5-chloro-7-(furan-2-ylmethylamino)-3-methylthieno[3,2-b]pyridin-2-yl]propanoic acid
PubChem CID155059865
Molecular FormulaC16H16ClN3O3S
Molecular Weight365.84 g/mol
Exact Mass365.06
IUPAC Name2-amino-3-[5-chloro-7-(furan-2-ylmethylamino)-3-methylthieno[3,2-b]pyridin-2-yl]propanoic acid
SMILESCc1c(CC(N)C(=O)O)sc2c(NCc3ccco3)cc(Cl)nc12
InChIInChI=1S/C16H16ClN3O3S/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)
InChIKeyASHAYZCGKFRBTN-UHFFFAOYSA-N
XLogP3.42
TPSA101.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.84
LogP ≤ 53.42
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?
The IUPAC name of 2-amino-3-[5-chloro-7-(furan-2-ylmethylamino)-3-methylthieno[3,2-b]pyridin-2-yl]propanoic acid (CID 155059865) is 2-amino-3-[5-chloro-7-(furan-2-ylmethylamino)-3-methylthieno[3,2-b]pyridin-2-yl]propanoic acid.
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?
The canonical SMILES for 2-amino-3-[5-chloro-7-(furan-2-ylmethylamino)-3-methylthieno[3,2-b]pyridin-2-yl]propanoic acid is Cc1c(CC(N)C(=O)O)sc2c(NCc3ccco3)cc(Cl)nc12.
What is the InChIKey of 2-amino-3-[5-chloro-7-(furan-2-ylmethylamino)-3-methylthieno[3,2-b]pyridin-2-yl]propanoic acid?
The InChIKey is ASHAYZCGKFRBTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O3S/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).
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?
2-amino-3-[5-chloro-7-(furan-2-ylmethylamino)-3-methylthieno[3,2-b]pyridin-2-yl]propanoic acid has a molecular weight of 365.84 g/mol, XLogP of 3.42, 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 is sourced from PubChem (CID 155059865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).