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

C21H25NO3S — CID 15945502

IUPACN-benzyl-2-[(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)sulfanyl]acetamide
SMILESCOc1ccc2c(c1)C(SCC(=O)NCc1ccccc1)CC(C)(C)O2
InChIInChI=1S/C21H25NO3S/c1-21(2)12-19(17-11-16(24-3)9-10-18(17)25-21)26-14-20(23)22-13-15-7-5-4-6-8-15/h4-11,19H,12-14H2,1-3H3,(H,22,23)
InChIKeyZKWPYWALZUJALJ-UHFFFAOYSA-N
MW371.50 g/mol
LogP4.35
Rot. Bonds6

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

N-benzyl-2-[(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)sulfanyl]acetamide (PubChem CID 15945502) has the molecular formula C21H25NO3S and a molecular weight of 371.50 g/mol. Its IUPAC name is N-benzyl-2-[(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)sulfanyl]acetamide
PubChem CID15945502
Molecular FormulaC21H25NO3S
Molecular Weight371.50 g/mol
Exact Mass371.16
IUPAC NameN-benzyl-2-[(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)sulfanyl]acetamide
SMILESCOc1ccc2c(c1)C(SCC(=O)NCc1ccccc1)CC(C)(C)O2
InChIInChI=1S/C21H25NO3S/c1-21(2)12-19(17-11-16(24-3)9-10-18(17)25-21)26-14-20(23)22-13-15-7-5-4-6-8-15/h4-11,19H,12-14H2,1-3H3,(H,22,23)
InChIKeyZKWPYWALZUJALJ-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

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)sulfanyl]acetamide?
The IUPAC name of N-benzyl-2-[(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)sulfanyl]acetamide (CID 15945502) is N-benzyl-2-[(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)sulfanyl]acetamide.
What is the SMILES notation for N-benzyl-2-[(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)sulfanyl]acetamide?
The canonical SMILES for N-benzyl-2-[(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)sulfanyl]acetamide is COc1ccc2c(c1)C(SCC(=O)NCc1ccccc1)CC(C)(C)O2.
What is the InChIKey of N-benzyl-2-[(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)sulfanyl]acetamide?
The InChIKey is ZKWPYWALZUJALJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO3S/c1-21(2)12-19(17-11-16(24-3)9-10-18(17)25-21)26-14-20(23)22-13-15-7-5-4-6-8-15/h4-11,19H,12-14H2,1-3H3,(H,22,23).
What are the key properties of N-benzyl-2-[(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)sulfanyl]acetamide?
N-benzyl-2-[(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)sulfanyl]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 N-benzyl-2-[(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)sulfanyl]acetamide is sourced from PubChem (CID 15945502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).