N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-2-(2-methylphenyl)acetamide

C18H18ClNOS — CID 46656521

IUPACN-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-2-(2-methylphenyl)acetamide
SMILESCc1ccccc1CC(=O)NC1CCSc2ccc(Cl)cc21
InChIInChI=1S/C18H18ClNOS/c1-12-4-2-3-5-13(12)10-18(21)20-16-8-9-22-17-7-6-14(19)11-15(16)17/h2-7,11,16H,8-10H2,1H3,(H,20,21)
InChIKeyMBEQHXJRYDVYET-UHFFFAOYSA-N
MW331.87 g/mol
LogP4.54
Rot. Bonds3

About N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-2-(2-methylphenyl)acetamide

N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-2-(2-methylphenyl)acetamide (PubChem CID 46656521) has the molecular formula C18H18ClNOS and a molecular weight of 331.87 g/mol. Its IUPAC name is N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-2-(2-methylphenyl)acetamide.

Molecular Properties

Compound NameN-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-2-(2-methylphenyl)acetamide
PubChem CID46656521
Molecular FormulaC18H18ClNOS
Molecular Weight331.87 g/mol
Exact Mass331.08
IUPAC NameN-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-2-(2-methylphenyl)acetamide
SMILESCc1ccccc1CC(=O)NC1CCSc2ccc(Cl)cc21
InChIInChI=1S/C18H18ClNOS/c1-12-4-2-3-5-13(12)10-18(21)20-16-8-9-22-17-7-6-14(19)11-15(16)17/h2-7,11,16H,8-10H2,1H3,(H,20,21)
InChIKeyMBEQHXJRYDVYET-UHFFFAOYSA-N
XLogP4.54
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.87
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2-(2-methylphenyl)acetamide
CID 51247447
N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-2-(methylamino)acetamide;hydrochloride
CID 119696427
3-(2-aminophenyl)-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)propanamide;hydrochloride
CID 120608399
N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-3-methylsulfanylpropanamide
CID 43045487
N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-3-(2-ethoxyphenyl)propanamide
CID 46671847
N-[(4R)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetamide
CID 25497262
2-(5-chloro-2-methoxyphenyl)-N-(3,4-dihydro-2H-thiochromen-4-yl)acetamide
CID 24547806
6-amino-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)hexanamide
CID 43709288
2-(butan-2-ylamino)-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)acetamide
CID 60853386
2-amino-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-3-phenylpropanamide
CID 119275002
N-[(4S)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-2-pyrazol-1-ylacetamide
CID 39726216
4-amino-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-3-methoxybutanamide
CID 103154733

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-2-(2-methylphenyl)acetamide?
The IUPAC name of N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-2-(2-methylphenyl)acetamide (CID 46656521) is N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-2-(2-methylphenyl)acetamide.
What is the SMILES notation for N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-2-(2-methylphenyl)acetamide?
The canonical SMILES for N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-2-(2-methylphenyl)acetamide is Cc1ccccc1CC(=O)NC1CCSc2ccc(Cl)cc21.
What is the InChIKey of N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-2-(2-methylphenyl)acetamide?
The InChIKey is MBEQHXJRYDVYET-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNOS/c1-12-4-2-3-5-13(12)10-18(21)20-16-8-9-22-17-7-6-14(19)11-15(16)17/h2-7,11,16H,8-10H2,1H3,(H,20,21).
What are the key properties of N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-2-(2-methylphenyl)acetamide?
N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-2-(2-methylphenyl)acetamide has a molecular weight of 331.87 g/mol, XLogP of 4.54, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-2-(2-methylphenyl)acetamide is sourced from PubChem (CID 46656521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).