N-(2-aminoethyl)-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxo-N-(2-phenylethyl)butanamide;hydrochloride

C21H28ClN3O2S — CID 120886789

IUPACN-(2-aminoethyl)-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxo-N-(2-phenylethyl)butanamide;hydrochloride
SMILESCl.NCCN(CCc1ccccc1)C(=O)CCC(=O)N1CCc2sccc2C1
InChIInChI=1S/C21H27N3O2S.ClH/c22-11-14-23(12-8-17-4-2-1-3-5-17)20(25)6-7-21(26)24-13-9-19-18(16-24)10-15-27-19;/h1-5,10,15H,6-9,11-14,16,22H2;1H
InChIKeyHMQKUVGTXHJTNT-UHFFFAOYSA-N
MW421.99 g/mol
LogP2.86
Rot. Bonds8

About N-(2-aminoethyl)-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxo-N-(2-phenylethyl)butanamide;hydrochloride

N-(2-aminoethyl)-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxo-N-(2-phenylethyl)butanamide;hydrochloride (PubChem CID 120886789) has the molecular formula C21H28ClN3O2S and a molecular weight of 421.99 g/mol. Its IUPAC name is N-(2-aminoethyl)-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxo-N-(2-phenylethyl)butanamide;hydrochloride.

Molecular Properties

Compound NameN-(2-aminoethyl)-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxo-N-(2-phenylethyl)butanamide;hydrochloride
PubChem CID120886789
Molecular FormulaC21H28ClN3O2S
Molecular Weight421.99 g/mol
Exact Mass421.16
IUPAC NameN-(2-aminoethyl)-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxo-N-(2-phenylethyl)butanamide;hydrochloride
SMILESCl.NCCN(CCc1ccccc1)C(=O)CCC(=O)N1CCc2sccc2C1
InChIInChI=1S/C21H27N3O2S.ClH/c22-11-14-23(12-8-17-4-2-1-3-5-17)20(25)6-7-21(26)24-13-9-19-18(16-24)10-15-27-19;/h1-5,10,15H,6-9,11-14,16,22H2;1H
InChIKeyHMQKUVGTXHJTNT-UHFFFAOYSA-N
XLogP2.86
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.99
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-aminoethyl)-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanamide
CID 119384096
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butane-1,4-dione;hydrochloride
CID 120743535
N-(3-aminopropyl)-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanamide;hydrochloride
CID 119407293
1-(4-benzylsulfonylpiperazin-1-yl)-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butane-1,4-dione
CID 55883518
3-[benzyl-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]amino]propanamide
CID 18142694
2-[[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-methylamino]acetic acid;hydrochloride
CID 56813164
4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N-(2-hydroxy-2-methylpropyl)-N-methyl-4-oxobutanamide
CID 111543350
(2S)-2-[[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanoyl]amino]-2-phenylacetic acid
CID 119372661
4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxo-N-(4-phenylphenyl)butanamide
CID 52694536
N-(2-aminoethyl)-4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)-N-(2-phenylethyl)butanamide
CID 120886014
3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one
CID 56816880
N-(2-aminoethyl)-3-methoxy-N-(2-phenylethyl)propanamide;hydrochloride
CID 120886289

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxo-N-(2-phenylethyl)butanamide;hydrochloride?
The IUPAC name of N-(2-aminoethyl)-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxo-N-(2-phenylethyl)butanamide;hydrochloride (CID 120886789) is N-(2-aminoethyl)-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxo-N-(2-phenylethyl)butanamide;hydrochloride.
What is the SMILES notation for N-(2-aminoethyl)-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxo-N-(2-phenylethyl)butanamide;hydrochloride?
The canonical SMILES for N-(2-aminoethyl)-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxo-N-(2-phenylethyl)butanamide;hydrochloride is Cl.NCCN(CCc1ccccc1)C(=O)CCC(=O)N1CCc2sccc2C1.
What is the InChIKey of N-(2-aminoethyl)-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxo-N-(2-phenylethyl)butanamide;hydrochloride?
The InChIKey is HMQKUVGTXHJTNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2S.ClH/c22-11-14-23(12-8-17-4-2-1-3-5-17)20(25)6-7-21(26)24-13-9-19-18(16-24)10-15-27-19;/h1-5,10,15H,6-9,11-14,16,22H2;1H.
What are the key properties of N-(2-aminoethyl)-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxo-N-(2-phenylethyl)butanamide;hydrochloride?
N-(2-aminoethyl)-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxo-N-(2-phenylethyl)butanamide;hydrochloride has a molecular weight of 421.99 g/mol, XLogP of 2.86, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxo-N-(2-phenylethyl)butanamide;hydrochloride is sourced from PubChem (CID 120886789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).