2-[(2R)-2-amino-3-methylsulfonylpropyl]-5-chloro-N-(furan-2-ylmethyl)-3-methylthieno[3,2-b]pyridin-7-amine

C17H20ClN3O3S2 — CID 162391064

IUPAC2-[(2R)-2-amino-3-methylsulfonylpropyl]-5-chloro-N-(furan-2-ylmethyl)-3-methylthieno[3,2-b]pyridin-7-amine
SMILESCc1c(C[C@@H](N)CS(C)(=O)=O)sc2c(NCc3ccco3)cc(Cl)nc12
InChIInChI=1S/C17H20ClN3O3S2/c1-10-14(6-11(19)9-26(2,22)23)25-17-13(7-15(18)21-16(10)17)20-8-12-4-3-5-24-12/h3-5,7,11H,6,8-9,19H2,1-2H3,(H,20,21)/t11-/m1/s1
InChIKeyGVKGTWGXOITJRP-LLVKDONJSA-N
MW413.95 g/mol
LogP3.38
Rot. Bonds7

About 2-[(2R)-2-amino-3-methylsulfonylpropyl]-5-chloro-N-(furan-2-ylmethyl)-3-methylthieno[3,2-b]pyridin-7-amine

2-[(2R)-2-amino-3-methylsulfonylpropyl]-5-chloro-N-(furan-2-ylmethyl)-3-methylthieno[3,2-b]pyridin-7-amine (PubChem CID 162391064) has the molecular formula C17H20ClN3O3S2 and a molecular weight of 413.95 g/mol. Its IUPAC name is 2-[(2R)-2-amino-3-methylsulfonylpropyl]-5-chloro-N-(furan-2-ylmethyl)-3-methylthieno[3,2-b]pyridin-7-amine.

Molecular Properties

Compound Name2-[(2R)-2-amino-3-methylsulfonylpropyl]-5-chloro-N-(furan-2-ylmethyl)-3-methylthieno[3,2-b]pyridin-7-amine
PubChem CID162391064
Molecular FormulaC17H20ClN3O3S2
Molecular Weight413.95 g/mol
Exact Mass413.06
IUPAC Name2-[(2R)-2-amino-3-methylsulfonylpropyl]-5-chloro-N-(furan-2-ylmethyl)-3-methylthieno[3,2-b]pyridin-7-amine
SMILESCc1c(C[C@@H](N)CS(C)(=O)=O)sc2c(NCc3ccco3)cc(Cl)nc12
InChIInChI=1S/C17H20ClN3O3S2/c1-10-14(6-11(19)9-26(2,22)23)25-17-13(7-15(18)21-16(10)17)20-8-12-4-3-5-24-12/h3-5,7,11H,6,8-9,19H2,1-2H3,(H,20,21)/t11-/m1/s1
InChIKeyGVKGTWGXOITJRP-LLVKDONJSA-N
XLogP3.38
TPSA98.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.95
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[(2R)-2-amino-3-methylsulfonylpropyl]-5-chloro-N-(furan-2-ylmethyl)-3-methylthieno[3,2-b]pyridin-7-amine?
The IUPAC name of 2-[(2R)-2-amino-3-methylsulfonylpropyl]-5-chloro-N-(furan-2-ylmethyl)-3-methylthieno[3,2-b]pyridin-7-amine (CID 162391064) is 2-[(2R)-2-amino-3-methylsulfonylpropyl]-5-chloro-N-(furan-2-ylmethyl)-3-methylthieno[3,2-b]pyridin-7-amine.
What is the SMILES notation for 2-[(2R)-2-amino-3-methylsulfonylpropyl]-5-chloro-N-(furan-2-ylmethyl)-3-methylthieno[3,2-b]pyridin-7-amine?
The canonical SMILES for 2-[(2R)-2-amino-3-methylsulfonylpropyl]-5-chloro-N-(furan-2-ylmethyl)-3-methylthieno[3,2-b]pyridin-7-amine is Cc1c(C[C@@H](N)CS(C)(=O)=O)sc2c(NCc3ccco3)cc(Cl)nc12.
What is the InChIKey of 2-[(2R)-2-amino-3-methylsulfonylpropyl]-5-chloro-N-(furan-2-ylmethyl)-3-methylthieno[3,2-b]pyridin-7-amine?
The InChIKey is GVKGTWGXOITJRP-LLVKDONJSA-N. The full InChI is InChI=1S/C17H20ClN3O3S2/c1-10-14(6-11(19)9-26(2,22)23)25-17-13(7-15(18)21-16(10)17)20-8-12-4-3-5-24-12/h3-5,7,11H,6,8-9,19H2,1-2H3,(H,20,21)/t11-/m1/s1.
What are the key properties of 2-[(2R)-2-amino-3-methylsulfonylpropyl]-5-chloro-N-(furan-2-ylmethyl)-3-methylthieno[3,2-b]pyridin-7-amine?
2-[(2R)-2-amino-3-methylsulfonylpropyl]-5-chloro-N-(furan-2-ylmethyl)-3-methylthieno[3,2-b]pyridin-7-amine has a molecular weight of 413.95 g/mol, XLogP of 3.38, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-amino-3-methylsulfonylpropyl]-5-chloro-N-(furan-2-ylmethyl)-3-methylthieno[3,2-b]pyridin-7-amine is sourced from PubChem (CID 162391064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).