2-[(2-chlorophenyl)methylsulfanyl]-N-(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide

C21H24ClNO3S — CID 132662640

IUPAC2-[(2-chlorophenyl)methylsulfanyl]-N-(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide
SMILESCOc1ccc2c(c1)C(NC(=O)CSCc1ccccc1Cl)CC(C)(C)O2
InChIInChI=1S/C21H24ClNO3S/c1-21(2)11-18(16-10-15(25-3)8-9-19(16)26-21)23-20(24)13-27-12-14-6-4-5-7-17(14)22/h4-10,18H,11-13H2,1-3H3,(H,23,24)
InChIKeyRWJWDGVURHEEFR-UHFFFAOYSA-N
MW405.95 g/mol
LogP5.00
Rot. Bonds6

About 2-[(2-chlorophenyl)methylsulfanyl]-N-(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide

2-[(2-chlorophenyl)methylsulfanyl]-N-(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide (PubChem CID 132662640) has the molecular formula C21H24ClNO3S and a molecular weight of 405.95 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methylsulfanyl]-N-(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methylsulfanyl]-N-(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide
PubChem CID132662640
Molecular FormulaC21H24ClNO3S
Molecular Weight405.95 g/mol
Exact Mass405.12
IUPAC Name2-[(2-chlorophenyl)methylsulfanyl]-N-(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide
SMILESCOc1ccc2c(c1)C(NC(=O)CSCc1ccccc1Cl)CC(C)(C)O2
InChIInChI=1S/C21H24ClNO3S/c1-21(2)11-18(16-10-15(25-3)8-9-19(16)26-21)23-20(24)13-27-12-14-6-4-5-7-17(14)22/h4-10,18H,11-13H2,1-3H3,(H,23,24)
InChIKeyRWJWDGVURHEEFR-UHFFFAOYSA-N
XLogP5.00
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.95
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-benzylsulfanyl-N-(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 132655804
N-(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-phenylsulfanylacetamide
CID 132653944
N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-[(4-methoxyphenyl)methylsulfanyl]acetamide
CID 132655809
N-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-methylpropanamide
CID 95875389
2-(3-bromophenyl)-N-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]acetamide
CID 100701277
1-[(2-chlorophenyl)methyl]-N-[(4R)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]piperidine-4-carboxamide
CID 94013914
3-(2,6-dichlorophenyl)-N-[(4R)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]propanamide
CID 100603694
N-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 125169491
N-(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-methylsulfanylbenzamide
CID 132653943
2-(2-fluorophenyl)-N-[(4R)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]acetamide
CID 100637111
N-(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-propan-2-ylsulfanylbenzamide
CID 132658177
N-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2,2-dimethylpropanamide
CID 100670635

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-N-(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide?
The IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-N-(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide (CID 132662640) is 2-[(2-chlorophenyl)methylsulfanyl]-N-(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide.
What is the SMILES notation for 2-[(2-chlorophenyl)methylsulfanyl]-N-(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide?
The canonical SMILES for 2-[(2-chlorophenyl)methylsulfanyl]-N-(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide is COc1ccc2c(c1)C(NC(=O)CSCc1ccccc1Cl)CC(C)(C)O2.
What is the InChIKey of 2-[(2-chlorophenyl)methylsulfanyl]-N-(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide?
The InChIKey is RWJWDGVURHEEFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClNO3S/c1-21(2)11-18(16-10-15(25-3)8-9-19(16)26-21)23-20(24)13-27-12-14-6-4-5-7-17(14)22/h4-10,18H,11-13H2,1-3H3,(H,23,24).
What are the key properties of 2-[(2-chlorophenyl)methylsulfanyl]-N-(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide?
2-[(2-chlorophenyl)methylsulfanyl]-N-(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide has a molecular weight of 405.95 g/mol, XLogP of 5.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methylsulfanyl]-N-(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide is sourced from PubChem (CID 132662640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).