3-(2-aminophenyl)-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)propanamide;hydrochloride

C18H20Cl2N2OS — CID 120608399

IUPAC3-(2-aminophenyl)-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)propanamide;hydrochloride
SMILESCl.Nc1ccccc1CCC(=O)NC1CCSc2ccc(Cl)cc21
InChIInChI=1S/C18H19ClN2OS.ClH/c19-13-6-7-17-14(11-13)16(9-10-23-17)21-18(22)8-5-12-3-1-2-4-15(12)20;/h1-4,6-7,11,16H,5,8-10,20H2,(H,21,22);1H
InChIKeyAGVXJOABAPRNFB-UHFFFAOYSA-N
MW383.34 g/mol
LogP4.63
Rot. Bonds4

About 3-(2-aminophenyl)-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)propanamide;hydrochloride

3-(2-aminophenyl)-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)propanamide;hydrochloride (PubChem CID 120608399) has the molecular formula C18H20Cl2N2OS and a molecular weight of 383.34 g/mol. Its IUPAC name is 3-(2-aminophenyl)-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)propanamide;hydrochloride.

Molecular Properties

Compound Name3-(2-aminophenyl)-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)propanamide;hydrochloride
PubChem CID120608399
Molecular FormulaC18H20Cl2N2OS
Molecular Weight383.34 g/mol
Exact Mass382.07
IUPAC Name3-(2-aminophenyl)-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)propanamide;hydrochloride
SMILESCl.Nc1ccccc1CCC(=O)NC1CCSc2ccc(Cl)cc21
InChIInChI=1S/C18H19ClN2OS.ClH/c19-13-6-7-17-14(11-13)16(9-10-23-17)21-18(22)8-5-12-3-1-2-4-15(12)20;/h1-4,6-7,11,16H,5,8-10,20H2,(H,21,22);1H
InChIKeyAGVXJOABAPRNFB-UHFFFAOYSA-N
XLogP4.63
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.34
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-3-(2-ethoxyphenyl)propanamide
CID 46671847
N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-2-(2-methylphenyl)acetamide
CID 46656521
6-amino-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)hexanamide
CID 43709288
N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-3-methylsulfanylpropanamide
CID 43045487
N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-2-(methylamino)acetamide;hydrochloride
CID 119696427
3-[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]propanamide
CID 43232911
3-(4-chlorophenyl)-N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]propanamide
CID 51886155
2-amino-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-3-phenylpropanamide
CID 119275002
4-amino-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-3-methoxybutanamide;hydrochloride
CID 120587543
3-amino-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-2-methyl-3-phenylpropanamide;hydrochloride
CID 119696424
N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-phenylpropanamide
CID 26468672
N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-phenylpropanamide
CID 26468671

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminophenyl)-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)propanamide;hydrochloride?
The IUPAC name of 3-(2-aminophenyl)-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)propanamide;hydrochloride (CID 120608399) is 3-(2-aminophenyl)-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)propanamide;hydrochloride.
What is the SMILES notation for 3-(2-aminophenyl)-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)propanamide;hydrochloride?
The canonical SMILES for 3-(2-aminophenyl)-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)propanamide;hydrochloride is Cl.Nc1ccccc1CCC(=O)NC1CCSc2ccc(Cl)cc21.
What is the InChIKey of 3-(2-aminophenyl)-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)propanamide;hydrochloride?
The InChIKey is AGVXJOABAPRNFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2OS.ClH/c19-13-6-7-17-14(11-13)16(9-10-23-17)21-18(22)8-5-12-3-1-2-4-15(12)20;/h1-4,6-7,11,16H,5,8-10,20H2,(H,21,22);1H.
What are the key properties of 3-(2-aminophenyl)-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)propanamide;hydrochloride?
3-(2-aminophenyl)-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)propanamide;hydrochloride has a molecular weight of 383.34 g/mol, XLogP of 4.63, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminophenyl)-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)propanamide;hydrochloride is sourced from PubChem (CID 120608399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).