2-[(7,8-dimethyl-2-oxochromen-4-yl)methylsulfanyl]-N-(3,4-dimethylphenyl)acetamide

C22H23NO3S — CID 2115115

IUPAC2-[(7,8-dimethyl-2-oxochromen-4-yl)methylsulfanyl]-N-(3,4-dimethylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSCc2cc(=O)oc3c(C)c(C)ccc23)cc1C
InChIInChI=1S/C22H23NO3S/c1-13-5-7-18(9-15(13)3)23-20(24)12-27-11-17-10-21(25)26-22-16(4)14(2)6-8-19(17)22/h5-10H,11-12H2,1-4H3,(H,23,24)
InChIKeyWVKKOSPCUBQSRP-UHFFFAOYSA-N
MW381.50 g/mol
LogP4.90
Rot. Bonds5

About 2-[(7,8-dimethyl-2-oxochromen-4-yl)methylsulfanyl]-N-(3,4-dimethylphenyl)acetamide

2-[(7,8-dimethyl-2-oxochromen-4-yl)methylsulfanyl]-N-(3,4-dimethylphenyl)acetamide (PubChem CID 2115115) has the molecular formula C22H23NO3S and a molecular weight of 381.50 g/mol. Its IUPAC name is 2-[(7,8-dimethyl-2-oxochromen-4-yl)methylsulfanyl]-N-(3,4-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[(7,8-dimethyl-2-oxochromen-4-yl)methylsulfanyl]-N-(3,4-dimethylphenyl)acetamide
PubChem CID2115115
Molecular FormulaC22H23NO3S
Molecular Weight381.50 g/mol
Exact Mass381.14
IUPAC Name2-[(7,8-dimethyl-2-oxochromen-4-yl)methylsulfanyl]-N-(3,4-dimethylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSCc2cc(=O)oc3c(C)c(C)ccc23)cc1C
InChIInChI=1S/C22H23NO3S/c1-13-5-7-18(9-15(13)3)23-20(24)12-27-11-17-10-21(25)26-22-16(4)14(2)6-8-19(17)22/h5-10H,11-12H2,1-4H3,(H,23,24)
InChIKeyWVKKOSPCUBQSRP-UHFFFAOYSA-N
XLogP4.90
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-acetylanilino)methyl]-7,8-dimethylchromen-2-one
CID 9345895
2-[(7,8-dimethyl-2-oxochromen-4-yl)methyl-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 4818836
N-[3-[(7,8-dimethyl-2-oxochromen-4-yl)methylamino]-4-fluorophenyl]acetamide
CID 34067725
2-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylacetate
CID 6952062
4-(bromomethyl)-7,8-dimethylchromen-2-one
CID 91484430
4-[(4-bromo-3-methylanilino)methyl]-7,8-dimethylchromen-2-one
CID 7928687
N-(4-methyl-2-oxochromen-7-yl)-2-[(3-methylphenyl)methylsulfanyl]acetamide
CID 17488318
2-(2,3-dihydroxypropylsulfanyl)-N-(3,4-dimethylphenyl)acetamide
CID 79683189
ethyl 4-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-3-oxobutanoate
CID 28697785
N-(3,4-dimethylphenyl)-2-(4-ethyl-2-oxochromen-7-yl)oxyacetamide
CID 7699405
N-[3-[(7,8-dimethyl-2-oxochromen-4-yl)methylamino]-2-methylphenyl]acetamide
CID 34068677
(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-[(3,4-dimethylphenyl)sulfonylamino]benzoate
CID 2464201

Frequently Asked Questions

What is the IUPAC name of 2-[(7,8-dimethyl-2-oxochromen-4-yl)methylsulfanyl]-N-(3,4-dimethylphenyl)acetamide?
The IUPAC name of 2-[(7,8-dimethyl-2-oxochromen-4-yl)methylsulfanyl]-N-(3,4-dimethylphenyl)acetamide (CID 2115115) is 2-[(7,8-dimethyl-2-oxochromen-4-yl)methylsulfanyl]-N-(3,4-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[(7,8-dimethyl-2-oxochromen-4-yl)methylsulfanyl]-N-(3,4-dimethylphenyl)acetamide?
The canonical SMILES for 2-[(7,8-dimethyl-2-oxochromen-4-yl)methylsulfanyl]-N-(3,4-dimethylphenyl)acetamide is Cc1ccc(NC(=O)CSCc2cc(=O)oc3c(C)c(C)ccc23)cc1C.
What is the InChIKey of 2-[(7,8-dimethyl-2-oxochromen-4-yl)methylsulfanyl]-N-(3,4-dimethylphenyl)acetamide?
The InChIKey is WVKKOSPCUBQSRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO3S/c1-13-5-7-18(9-15(13)3)23-20(24)12-27-11-17-10-21(25)26-22-16(4)14(2)6-8-19(17)22/h5-10H,11-12H2,1-4H3,(H,23,24).
What are the key properties of 2-[(7,8-dimethyl-2-oxochromen-4-yl)methylsulfanyl]-N-(3,4-dimethylphenyl)acetamide?
2-[(7,8-dimethyl-2-oxochromen-4-yl)methylsulfanyl]-N-(3,4-dimethylphenyl)acetamide has a molecular weight of 381.50 g/mol, XLogP of 4.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7,8-dimethyl-2-oxochromen-4-yl)methylsulfanyl]-N-(3,4-dimethylphenyl)acetamide is sourced from PubChem (CID 2115115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).