2-benzylsulfanyl-N-(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide

C21H25NO3S — CID 132655804

IUPAC2-benzylsulfanyl-N-(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide
SMILESCOc1ccc2c(c1)C(NC(=O)CSCc1ccccc1)CC(C)(C)O2
InChIInChI=1S/C21H25NO3S/c1-21(2)12-18(17-11-16(24-3)9-10-19(17)25-21)22-20(23)14-26-13-15-7-5-4-6-8-15/h4-11,18H,12-14H2,1-3H3,(H,22,23)
InChIKeyIZNZRHBOWRAGGM-UHFFFAOYSA-N
MW371.50 g/mol
LogP4.35
Rot. Bonds6

About 2-benzylsulfanyl-N-(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide

2-benzylsulfanyl-N-(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide (PubChem CID 132655804) has the molecular formula C21H25NO3S and a molecular weight of 371.50 g/mol. Its IUPAC name is 2-benzylsulfanyl-N-(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide.

Molecular Properties

Compound Name2-benzylsulfanyl-N-(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide
PubChem CID132655804
Molecular FormulaC21H25NO3S
Molecular Weight371.50 g/mol
Exact Mass371.16
IUPAC Name2-benzylsulfanyl-N-(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide
SMILESCOc1ccc2c(c1)C(NC(=O)CSCc1ccccc1)CC(C)(C)O2
InChIInChI=1S/C21H25NO3S/c1-21(2)12-18(17-11-16(24-3)9-10-19(17)25-21)22-20(23)14-26-13-15-7-5-4-6-8-15/h4-11,18H,12-14H2,1-3H3,(H,22,23)
InChIKeyIZNZRHBOWRAGGM-UHFFFAOYSA-N
XLogP4.35
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.50
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-benzylsulfanyl-N-(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-[(4-methoxyphenyl)methylsulfanyl]acetamide
CID 132655809
2-[(2-chlorophenyl)methylsulfanyl]-N-(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 132662640
N-(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-phenylsulfanylacetamide
CID 132653944
2-(3-bromophenyl)-N-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]acetamide
CID 100701277
N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-[(4-methoxyphenyl)methylsulfanyl]acetamide
CID 133160023
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
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
N-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-methylpropanamide
CID 95875389
2-benzylsulfanyl-N-(2,2-diethyl-3,4-dihydrochromen-4-yl)acetamide
CID 133235655
1-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-phenylthiourea
CID 99997514

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-N-(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide?
The IUPAC name of 2-benzylsulfanyl-N-(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide (CID 132655804) is 2-benzylsulfanyl-N-(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide.
What is the SMILES notation for 2-benzylsulfanyl-N-(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide?
The canonical SMILES for 2-benzylsulfanyl-N-(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide is COc1ccc2c(c1)C(NC(=O)CSCc1ccccc1)CC(C)(C)O2.
What is the InChIKey of 2-benzylsulfanyl-N-(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide?
The InChIKey is IZNZRHBOWRAGGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO3S/c1-21(2)12-18(17-11-16(24-3)9-10-19(17)25-21)22-20(23)14-26-13-15-7-5-4-6-8-15/h4-11,18H,12-14H2,1-3H3,(H,22,23).
What are the key properties of 2-benzylsulfanyl-N-(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide?
2-benzylsulfanyl-N-(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide has a molecular weight of 371.50 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-N-(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide is sourced from PubChem (CID 132655804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).