3-(2-benzyl-3,4-dihydro-2H-chromen-6-yl)-N-formyl-2-methylsulfanylpropanamide

C21H23NO3S — CID 145160190

IUPAC3-(2-benzyl-3,4-dihydro-2H-chromen-6-yl)-N-formyl-2-methylsulfanylpropanamide
SMILESCSC(Cc1ccc2c(c1)CCC(Cc1ccccc1)O2)C(=O)NC=O
InChIInChI=1S/C21H23NO3S/c1-26-20(21(24)22-14-23)13-16-7-10-19-17(11-16)8-9-18(25-19)12-15-5-3-2-4-6-15/h2-7,10-11,14,18,20H,8-9,12-13H2,1H3,(H,22,23,24)
InChIKeyLPPHLVZTCDCOLL-UHFFFAOYSA-N
MW369.49 g/mol
LogP3.17
Rot. Bonds7

About 3-(2-benzyl-3,4-dihydro-2H-chromen-6-yl)-N-formyl-2-methylsulfanylpropanamide

3-(2-benzyl-3,4-dihydro-2H-chromen-6-yl)-N-formyl-2-methylsulfanylpropanamide (PubChem CID 145160190) has the molecular formula C21H23NO3S and a molecular weight of 369.49 g/mol. Its IUPAC name is 3-(2-benzyl-3,4-dihydro-2H-chromen-6-yl)-N-formyl-2-methylsulfanylpropanamide.

Molecular Properties

Compound Name3-(2-benzyl-3,4-dihydro-2H-chromen-6-yl)-N-formyl-2-methylsulfanylpropanamide
PubChem CID145160190
Molecular FormulaC21H23NO3S
Molecular Weight369.49 g/mol
Exact Mass369.14
IUPAC Name3-(2-benzyl-3,4-dihydro-2H-chromen-6-yl)-N-formyl-2-methylsulfanylpropanamide
SMILESCSC(Cc1ccc2c(c1)CCC(Cc1ccccc1)O2)C(=O)NC=O
InChIInChI=1S/C21H23NO3S/c1-26-20(21(24)22-14-23)13-16-7-10-19-17(11-16)8-9-18(25-19)12-15-5-3-2-4-6-15/h2-7,10-11,14,18,20H,8-9,12-13H2,1H3,(H,22,23,24)
InChIKeyLPPHLVZTCDCOLL-UHFFFAOYSA-N
XLogP3.17
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-benzyl-3,4-dihydro-2H-chromen-6-yl)-N-formyl-2-methylsulfanylpropanamide?
The IUPAC name of 3-(2-benzyl-3,4-dihydro-2H-chromen-6-yl)-N-formyl-2-methylsulfanylpropanamide (CID 145160190) is 3-(2-benzyl-3,4-dihydro-2H-chromen-6-yl)-N-formyl-2-methylsulfanylpropanamide.
What is the SMILES notation for 3-(2-benzyl-3,4-dihydro-2H-chromen-6-yl)-N-formyl-2-methylsulfanylpropanamide?
The canonical SMILES for 3-(2-benzyl-3,4-dihydro-2H-chromen-6-yl)-N-formyl-2-methylsulfanylpropanamide is CSC(Cc1ccc2c(c1)CCC(Cc1ccccc1)O2)C(=O)NC=O.
What is the InChIKey of 3-(2-benzyl-3,4-dihydro-2H-chromen-6-yl)-N-formyl-2-methylsulfanylpropanamide?
The InChIKey is LPPHLVZTCDCOLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO3S/c1-26-20(21(24)22-14-23)13-16-7-10-19-17(11-16)8-9-18(25-19)12-15-5-3-2-4-6-15/h2-7,10-11,14,18,20H,8-9,12-13H2,1H3,(H,22,23,24).
What are the key properties of 3-(2-benzyl-3,4-dihydro-2H-chromen-6-yl)-N-formyl-2-methylsulfanylpropanamide?
3-(2-benzyl-3,4-dihydro-2H-chromen-6-yl)-N-formyl-2-methylsulfanylpropanamide has a molecular weight of 369.49 g/mol, XLogP of 3.17, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-benzyl-3,4-dihydro-2H-chromen-6-yl)-N-formyl-2-methylsulfanylpropanamide is sourced from PubChem (CID 145160190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).