3-amino-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-2-methyl-3-phenylpropanamide;hydrochloride

C19H22Cl2N2OS — CID 119696424

IUPAC3-amino-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-2-methyl-3-phenylpropanamide;hydrochloride
SMILESCC(C(=O)NC1CCSc2ccc(Cl)cc21)C(N)c1ccccc1.Cl
InChIInChI=1S/C19H21ClN2OS.ClH/c1-12(18(21)13-5-3-2-4-6-13)19(23)22-16-9-10-24-17-8-7-14(20)11-15(16)17;/h2-8,11-12,16,18H,9-10,21H2,1H3,(H,22,23);1H
InChIKeyPOFYEBIFQYDULK-UHFFFAOYSA-N
MW397.37 g/mol
LogP4.75
Rot. Bonds4

About 3-amino-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-2-methyl-3-phenylpropanamide;hydrochloride

3-amino-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-2-methyl-3-phenylpropanamide;hydrochloride (PubChem CID 119696424) has the molecular formula C19H22Cl2N2OS and a molecular weight of 397.37 g/mol. Its IUPAC name is 3-amino-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-2-methyl-3-phenylpropanamide;hydrochloride.

Molecular Properties

Compound Name3-amino-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-2-methyl-3-phenylpropanamide;hydrochloride
PubChem CID119696424
Molecular FormulaC19H22Cl2N2OS
Molecular Weight397.37 g/mol
Exact Mass396.08
IUPAC Name3-amino-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-2-methyl-3-phenylpropanamide;hydrochloride
SMILESCC(C(=O)NC1CCSc2ccc(Cl)cc21)C(N)c1ccccc1.Cl
InChIInChI=1S/C19H21ClN2OS.ClH/c1-12(18(21)13-5-3-2-4-6-13)19(23)22-16-9-10-24-17-8-7-14(20)11-15(16)17;/h2-8,11-12,16,18H,9-10,21H2,1H3,(H,22,23);1H
InChIKeyPOFYEBIFQYDULK-UHFFFAOYSA-N
XLogP4.75
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.37
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-3-phenylpropanamide
CID 119275002
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CID 43699787
N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-2-(1,3-dioxoisoindol-2-yl)propanamide
CID 43034323
(2R)-N-[(4R)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-2-pyrazol-1-ylpropanamide
CID 35750945
N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-2-methoxybutanamide
CID 47082557
N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-2-(2-methylphenyl)acetamide
CID 46656521
2-[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]-N-propan-2-ylpropanamide
CID 115575495
(2R)-N-[(4R)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-2-(1,2,4-triazol-1-yl)propanamide
CID 37001648
(2R)-N-carbamoyl-2-[[(4S)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]amino]propanamide
CID 32511223
(2S)-2-amino-N-(3,4-dihydro-2H-thiochromen-4-yl)-2-phenylacetamide
CID 104897215
3-(2-aminophenyl)-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)propanamide;hydrochloride
CID 120608399
2-amino-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)propanamide;hydrochloride
CID 119274634

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-2-methyl-3-phenylpropanamide;hydrochloride?
The IUPAC name of 3-amino-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-2-methyl-3-phenylpropanamide;hydrochloride (CID 119696424) is 3-amino-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-2-methyl-3-phenylpropanamide;hydrochloride.
What is the SMILES notation for 3-amino-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-2-methyl-3-phenylpropanamide;hydrochloride?
The canonical SMILES for 3-amino-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-2-methyl-3-phenylpropanamide;hydrochloride is CC(C(=O)NC1CCSc2ccc(Cl)cc21)C(N)c1ccccc1.Cl.
What is the InChIKey of 3-amino-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-2-methyl-3-phenylpropanamide;hydrochloride?
The InChIKey is POFYEBIFQYDULK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2OS.ClH/c1-12(18(21)13-5-3-2-4-6-13)19(23)22-16-9-10-24-17-8-7-14(20)11-15(16)17;/h2-8,11-12,16,18H,9-10,21H2,1H3,(H,22,23);1H.
What are the key properties of 3-amino-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-2-methyl-3-phenylpropanamide;hydrochloride?
3-amino-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-2-methyl-3-phenylpropanamide;hydrochloride has a molecular weight of 397.37 g/mol, XLogP of 4.75, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-2-methyl-3-phenylpropanamide;hydrochloride is sourced from PubChem (CID 119696424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).