(3S)-3-amino-4-[5-chloro-7-(furan-2-ylmethylamino)-3-methylthieno[3,2-b]pyridin-2-yl]butanenitrile;hydrochloride

C17H18Cl2N4OS — CID 154681170

IUPAC(3S)-3-amino-4-[5-chloro-7-(furan-2-ylmethylamino)-3-methylthieno[3,2-b]pyridin-2-yl]butanenitrile;hydrochloride
SMILESCc1c(C[C@@H](N)CC#N)sc2c(NCc3ccco3)cc(Cl)nc12.Cl
InChIInChI=1S/C17H17ClN4OS.ClH/c1-10-14(7-11(20)4-5-19)24-17-13(8-15(18)22-16(10)17)21-9-12-3-2-6-23-12;/h2-3,6,8,11H,4,7,9,20H2,1H3,(H,21,22);1H/t11-;/m0./s1
InChIKeyCWSCJEYUYCIOPQ-MERQFXBCSA-N
MW397.33 g/mol
LogP4.67
Rot. Bonds6

About (3S)-3-amino-4-[5-chloro-7-(furan-2-ylmethylamino)-3-methylthieno[3,2-b]pyridin-2-yl]butanenitrile;hydrochloride

(3S)-3-amino-4-[5-chloro-7-(furan-2-ylmethylamino)-3-methylthieno[3,2-b]pyridin-2-yl]butanenitrile;hydrochloride (PubChem CID 154681170) has the molecular formula C17H18Cl2N4OS and a molecular weight of 397.33 g/mol. Its IUPAC name is (3S)-3-amino-4-[5-chloro-7-(furan-2-ylmethylamino)-3-methylthieno[3,2-b]pyridin-2-yl]butanenitrile;hydrochloride.

Molecular Properties

Compound Name(3S)-3-amino-4-[5-chloro-7-(furan-2-ylmethylamino)-3-methylthieno[3,2-b]pyridin-2-yl]butanenitrile;hydrochloride
PubChem CID154681170
Molecular FormulaC17H18Cl2N4OS
Molecular Weight397.33 g/mol
Exact Mass396.06
IUPAC Name(3S)-3-amino-4-[5-chloro-7-(furan-2-ylmethylamino)-3-methylthieno[3,2-b]pyridin-2-yl]butanenitrile;hydrochloride
SMILESCc1c(C[C@@H](N)CC#N)sc2c(NCc3ccco3)cc(Cl)nc12.Cl
InChIInChI=1S/C17H17ClN4OS.ClH/c1-10-14(7-11(20)4-5-19)24-17-13(8-15(18)22-16(10)17)21-9-12-3-2-6-23-12;/h2-3,6,8,11H,4,7,9,20H2,1H3,(H,21,22);1H/t11-;/m0./s1
InChIKeyCWSCJEYUYCIOPQ-MERQFXBCSA-N
XLogP4.67
TPSA87.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.33
LogP ≤ 54.67
H-Bond Donors ≤ 52
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 (3S)-3-amino-4-[5-chloro-7-(furan-2-ylmethylamino)-3-methylthieno[3,2-b]pyridin-2-yl]butanenitrile;hydrochloride?
The IUPAC name of (3S)-3-amino-4-[5-chloro-7-(furan-2-ylmethylamino)-3-methylthieno[3,2-b]pyridin-2-yl]butanenitrile;hydrochloride (CID 154681170) is (3S)-3-amino-4-[5-chloro-7-(furan-2-ylmethylamino)-3-methylthieno[3,2-b]pyridin-2-yl]butanenitrile;hydrochloride.
What is the SMILES notation for (3S)-3-amino-4-[5-chloro-7-(furan-2-ylmethylamino)-3-methylthieno[3,2-b]pyridin-2-yl]butanenitrile;hydrochloride?
The canonical SMILES for (3S)-3-amino-4-[5-chloro-7-(furan-2-ylmethylamino)-3-methylthieno[3,2-b]pyridin-2-yl]butanenitrile;hydrochloride is Cc1c(C[C@@H](N)CC#N)sc2c(NCc3ccco3)cc(Cl)nc12.Cl.
What is the InChIKey of (3S)-3-amino-4-[5-chloro-7-(furan-2-ylmethylamino)-3-methylthieno[3,2-b]pyridin-2-yl]butanenitrile;hydrochloride?
The InChIKey is CWSCJEYUYCIOPQ-MERQFXBCSA-N. The full InChI is InChI=1S/C17H17ClN4OS.ClH/c1-10-14(7-11(20)4-5-19)24-17-13(8-15(18)22-16(10)17)21-9-12-3-2-6-23-12;/h2-3,6,8,11H,4,7,9,20H2,1H3,(H,21,22);1H/t11-;/m0./s1.
What are the key properties of (3S)-3-amino-4-[5-chloro-7-(furan-2-ylmethylamino)-3-methylthieno[3,2-b]pyridin-2-yl]butanenitrile;hydrochloride?
(3S)-3-amino-4-[5-chloro-7-(furan-2-ylmethylamino)-3-methylthieno[3,2-b]pyridin-2-yl]butanenitrile;hydrochloride has a molecular weight of 397.33 g/mol, XLogP of 4.67, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-[5-chloro-7-(furan-2-ylmethylamino)-3-methylthieno[3,2-b]pyridin-2-yl]butanenitrile;hydrochloride is sourced from PubChem (CID 154681170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).