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

C17H17ClN4OS — CID 154681171

IUPAC(3S)-3-amino-4-[5-chloro-7-(furan-2-ylmethylamino)-3-methylthieno[3,2-b]pyridin-2-yl]butanenitrile
SMILESCc1c(C[C@@H](N)CC#N)sc2c(NCc3ccco3)cc(Cl)nc12
InChIInChI=1S/C17H17ClN4OS/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)/t11-/m0/s1
InChIKeySMAGKEWPKBVDHK-NSHDSACASA-N
MW360.87 g/mol
LogP4.25
Rot. Bonds6

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

(3S)-3-amino-4-[5-chloro-7-(furan-2-ylmethylamino)-3-methylthieno[3,2-b]pyridin-2-yl]butanenitrile (PubChem CID 154681171) has the molecular formula C17H17ClN4OS and a molecular weight of 360.87 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.

Molecular Properties

Compound Name(3S)-3-amino-4-[5-chloro-7-(furan-2-ylmethylamino)-3-methylthieno[3,2-b]pyridin-2-yl]butanenitrile
PubChem CID154681171
Molecular FormulaC17H17ClN4OS
Molecular Weight360.87 g/mol
Exact Mass360.08
IUPAC Name(3S)-3-amino-4-[5-chloro-7-(furan-2-ylmethylamino)-3-methylthieno[3,2-b]pyridin-2-yl]butanenitrile
SMILESCc1c(C[C@@H](N)CC#N)sc2c(NCc3ccco3)cc(Cl)nc12
InChIInChI=1S/C17H17ClN4OS/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)/t11-/m0/s1
InChIKeySMAGKEWPKBVDHK-NSHDSACASA-N
XLogP4.25
TPSA87.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.87
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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?
The IUPAC name of (3S)-3-amino-4-[5-chloro-7-(furan-2-ylmethylamino)-3-methylthieno[3,2-b]pyridin-2-yl]butanenitrile (CID 154681171) is (3S)-3-amino-4-[5-chloro-7-(furan-2-ylmethylamino)-3-methylthieno[3,2-b]pyridin-2-yl]butanenitrile.
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?
The canonical SMILES for (3S)-3-amino-4-[5-chloro-7-(furan-2-ylmethylamino)-3-methylthieno[3,2-b]pyridin-2-yl]butanenitrile is Cc1c(C[C@@H](N)CC#N)sc2c(NCc3ccco3)cc(Cl)nc12.
What is the InChIKey of (3S)-3-amino-4-[5-chloro-7-(furan-2-ylmethylamino)-3-methylthieno[3,2-b]pyridin-2-yl]butanenitrile?
The InChIKey is SMAGKEWPKBVDHK-NSHDSACASA-N. The full InChI is InChI=1S/C17H17ClN4OS/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)/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?
(3S)-3-amino-4-[5-chloro-7-(furan-2-ylmethylamino)-3-methylthieno[3,2-b]pyridin-2-yl]butanenitrile has a molecular weight of 360.87 g/mol, XLogP of 4.25, 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 is sourced from PubChem (CID 154681171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).