2-amino-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(4-methylsulfanylphenyl)ethyl]-2-methylpropanamide;dihydrochloride

C20H29Cl2N3OS2 — CID 119857430

IUPAC2-amino-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(4-methylsulfanylphenyl)ethyl]-2-methylpropanamide;dihydrochloride
SMILESCSc1ccc(C(CNC(=O)C(C)(C)N)N2CCc3sccc3C2)cc1.Cl.Cl
InChIInChI=1S/C20H27N3OS2.2ClH/c1-20(2,21)19(24)22-12-17(14-4-6-16(25-3)7-5-14)23-10-8-18-15(13-23)9-11-26-18;;/h4-7,9,11,17H,8,10,12-13,21H2,1-3H3,(H,22,24);2*1H
InChIKeyCEGUPYQOQPNCDP-UHFFFAOYSA-N
MW462.51 g/mol
LogP4.27
Rot. Bonds6

About 2-amino-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(4-methylsulfanylphenyl)ethyl]-2-methylpropanamide;dihydrochloride

2-amino-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(4-methylsulfanylphenyl)ethyl]-2-methylpropanamide;dihydrochloride (PubChem CID 119857430) has the molecular formula C20H29Cl2N3OS2 and a molecular weight of 462.51 g/mol. Its IUPAC name is 2-amino-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(4-methylsulfanylphenyl)ethyl]-2-methylpropanamide;dihydrochloride.

Molecular Properties

Compound Name2-amino-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(4-methylsulfanylphenyl)ethyl]-2-methylpropanamide;dihydrochloride
PubChem CID119857430
Molecular FormulaC20H29Cl2N3OS2
Molecular Weight462.51 g/mol
Exact Mass461.11
IUPAC Name2-amino-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(4-methylsulfanylphenyl)ethyl]-2-methylpropanamide;dihydrochloride
SMILESCSc1ccc(C(CNC(=O)C(C)(C)N)N2CCc3sccc3C2)cc1.Cl.Cl
InChIInChI=1S/C20H27N3OS2.2ClH/c1-20(2,21)19(24)22-12-17(14-4-6-16(25-3)7-5-14)23-10-8-18-15(13-23)9-11-26-18;;/h4-7,9,11,17H,8,10,12-13,21H2,1-3H3,(H,22,24);2*1H
InChIKeyCEGUPYQOQPNCDP-UHFFFAOYSA-N
XLogP4.27
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.51
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2S)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(4-methylsulfanylphenyl)ethyl]propanamide
CID 51948863
3-amino-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(4-methylsulfanylphenyl)ethyl]propanamide;dihydrochloride
CID 119857438
N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(4-methylsulfanylphenyl)ethyl]-2-thiophen-3-ylacetamide
CID 112827085
2-amino-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]acetamide
CID 119853305
N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(4-propan-2-ylphenyl)ethyl]-2-(methylamino)acetamide;hydrochloride
CID 120703809
N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(4-propan-2-ylphenyl)ethyl]-2-(methylamino)acetamide
CID 120703810
2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(4-methylsulfanylphenyl)ethyl]-1,1-diethylguanidine;hydroiodide
CID 111069071
(2R)-2-amino-N-[2-(3,4-dichlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]propanamide;dihydrochloride
CID 119849419
1-cyclopropyl-2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(4-methylsulfanylphenyl)ethyl]-1-methylguanidine
CID 110030300
N-[2-(4-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]pyridine-4-carboxamide
CID 55713707
3-amino-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]cyclopentane-1-carboxamide;dihydrochloride
CID 119853286
3-N-[(2R)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]benzene-1,3-dicarboxamide
CID 51950048

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(4-methylsulfanylphenyl)ethyl]-2-methylpropanamide;dihydrochloride?
The IUPAC name of 2-amino-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(4-methylsulfanylphenyl)ethyl]-2-methylpropanamide;dihydrochloride (CID 119857430) is 2-amino-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(4-methylsulfanylphenyl)ethyl]-2-methylpropanamide;dihydrochloride.
What is the SMILES notation for 2-amino-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(4-methylsulfanylphenyl)ethyl]-2-methylpropanamide;dihydrochloride?
The canonical SMILES for 2-amino-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(4-methylsulfanylphenyl)ethyl]-2-methylpropanamide;dihydrochloride is CSc1ccc(C(CNC(=O)C(C)(C)N)N2CCc3sccc3C2)cc1.Cl.Cl.
What is the InChIKey of 2-amino-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(4-methylsulfanylphenyl)ethyl]-2-methylpropanamide;dihydrochloride?
The InChIKey is CEGUPYQOQPNCDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3OS2.2ClH/c1-20(2,21)19(24)22-12-17(14-4-6-16(25-3)7-5-14)23-10-8-18-15(13-23)9-11-26-18;;/h4-7,9,11,17H,8,10,12-13,21H2,1-3H3,(H,22,24);2*1H.
What are the key properties of 2-amino-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(4-methylsulfanylphenyl)ethyl]-2-methylpropanamide;dihydrochloride?
2-amino-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(4-methylsulfanylphenyl)ethyl]-2-methylpropanamide;dihydrochloride has a molecular weight of 462.51 g/mol, XLogP of 4.27, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(4-methylsulfanylphenyl)ethyl]-2-methylpropanamide;dihydrochloride is sourced from PubChem (CID 119857430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).