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

C16H14BrClN4OS — CID 155059858

IUPAC3-amino-4-[3-bromo-5-chloro-7-(furan-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]butanenitrile
SMILESN#CCC(N)Cc1sc2c(NCc3ccco3)cc(Cl)nc2c1Br
InChIInChI=1S/C16H14BrClN4OS/c17-14-12(6-9(20)3-4-19)24-16-11(7-13(18)22-15(14)16)21-8-10-2-1-5-23-10/h1-2,5,7,9H,3,6,8,20H2,(H,21,22)
InChIKeyYVJKFRLWBNTWLR-UHFFFAOYSA-N
MW425.74 g/mol
LogP4.70
Rot. Bonds6

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

3-amino-4-[3-bromo-5-chloro-7-(furan-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]butanenitrile (PubChem CID 155059858) has the molecular formula C16H14BrClN4OS and a molecular weight of 425.74 g/mol. Its IUPAC name is 3-amino-4-[3-bromo-5-chloro-7-(furan-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]butanenitrile.

Molecular Properties

Compound Name3-amino-4-[3-bromo-5-chloro-7-(furan-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]butanenitrile
PubChem CID155059858
Molecular FormulaC16H14BrClN4OS
Molecular Weight425.74 g/mol
Exact Mass423.98
IUPAC Name3-amino-4-[3-bromo-5-chloro-7-(furan-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]butanenitrile
SMILESN#CCC(N)Cc1sc2c(NCc3ccco3)cc(Cl)nc2c1Br
InChIInChI=1S/C16H14BrClN4OS/c17-14-12(6-9(20)3-4-19)24-16-11(7-13(18)22-15(14)16)21-8-10-2-1-5-23-10/h1-2,5,7,9H,3,6,8,20H2,(H,21,22)
InChIKeyYVJKFRLWBNTWLR-UHFFFAOYSA-N
XLogP4.70
TPSA87.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.74
LogP ≤ 54.70
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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Related Compounds

(2R)-2-amino-3-[3-bromo-5-chloro-7-(furan-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]propan-1-ol;dihydrochloride
CID 162390821
2-[(2S)-2-aminopropyl]-3-bromo-7-(furan-2-ylmethylamino)thieno[3,2-b]pyridine-5-carbonitrile
CID 162390817
2-[(2S)-2-amino-4-fluorobutyl]-5-chloro-N-(furan-2-ylmethyl)-3-methylthieno[3,2-b]pyridin-7-amine
CID 162390990
2-[(2R)-2-amino-3-isocyanopropyl]-5-chloro-N-(furan-2-ylmethyl)-3-methylthieno[3,2-b]pyridin-7-amine
CID 164755990
2-[(2R)-2-aminobut-3-ynyl]-5-chloro-N-(furan-2-ylmethyl)-3-methylthieno[3,2-b]pyridin-7-amine;dihydrochloride
CID 162391107
2-[(2S)-2-aminobutyl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine;dihydrochloride
CID 162390867
2-(2-aminopropyl)-5-chloro-N-(furan-2-ylmethyl)-3-methoxythieno[3,2-b]pyridin-7-amine;dihydrochloride
CID 175189837
2-amino-3-[3,5-dichloro-7-(furan-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]propanoic acid;dihydrochloride
CID 155059920
2-[(2S)-2-amino-4-fluorobutyl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine;hydrochloride
CID 162391081
2-[(1S)-1-amino-2-methylpropyl]-5-chloro-N-(furan-2-ylmethyl)-3-methylthieno[3,2-b]pyridin-7-amine
CID 162390808
5-chloro-7-(furan-2-ylmethylamino)thieno[3,2-b]pyridine-3-carbonitrile
CID 154681219
2-[(2S,3S)-3-aminooxan-2-yl]-3-bromo-5-chloro-N-(furan-2-ylmethyl)thieno[3,2-b]pyridin-7-amine
CID 170644716

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[3-bromo-5-chloro-7-(furan-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]butanenitrile?
The IUPAC name of 3-amino-4-[3-bromo-5-chloro-7-(furan-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]butanenitrile (CID 155059858) is 3-amino-4-[3-bromo-5-chloro-7-(furan-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]butanenitrile.
What is the SMILES notation for 3-amino-4-[3-bromo-5-chloro-7-(furan-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]butanenitrile?
The canonical SMILES for 3-amino-4-[3-bromo-5-chloro-7-(furan-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]butanenitrile is N#CCC(N)Cc1sc2c(NCc3ccco3)cc(Cl)nc2c1Br.
What is the InChIKey of 3-amino-4-[3-bromo-5-chloro-7-(furan-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]butanenitrile?
The InChIKey is YVJKFRLWBNTWLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrClN4OS/c17-14-12(6-9(20)3-4-19)24-16-11(7-13(18)22-15(14)16)21-8-10-2-1-5-23-10/h1-2,5,7,9H,3,6,8,20H2,(H,21,22).
What are the key properties of 3-amino-4-[3-bromo-5-chloro-7-(furan-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]butanenitrile?
3-amino-4-[3-bromo-5-chloro-7-(furan-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]butanenitrile has a molecular weight of 425.74 g/mol, XLogP of 4.70, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[3-bromo-5-chloro-7-(furan-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]butanenitrile is sourced from PubChem (CID 155059858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).