N-[(7-prop-2-enylsulfanyl-3H-isochromen-4-yl)methyl]butanamide

C17H21NO2S — CID 87937767

IUPACN-[(7-prop-2-enylsulfanyl-3H-isochromen-4-yl)methyl]butanamide
SMILESC=CCSc1ccc2c(c1)=COCC=2CNC(=O)CCC
InChIInChI=1S/C17H21NO2S/c1-3-5-17(19)18-10-14-12-20-11-13-9-15(21-8-4-2)6-7-16(13)14/h4,6-7,9,11H,2-3,5,8,10,12H2,1H3,(H,18,19)
InChIKeyBCKJHGSFZNNYKH-UHFFFAOYSA-N
MW303.43 g/mol
LogP1.80
Rot. Bonds7

About N-[(7-prop-2-enylsulfanyl-3H-isochromen-4-yl)methyl]butanamide

N-[(7-prop-2-enylsulfanyl-3H-isochromen-4-yl)methyl]butanamide (PubChem CID 87937767) has the molecular formula C17H21NO2S and a molecular weight of 303.43 g/mol. Its IUPAC name is N-[(7-prop-2-enylsulfanyl-3H-isochromen-4-yl)methyl]butanamide.

Molecular Properties

Compound NameN-[(7-prop-2-enylsulfanyl-3H-isochromen-4-yl)methyl]butanamide
PubChem CID87937767
Molecular FormulaC17H21NO2S
Molecular Weight303.43 g/mol
Exact Mass303.13
IUPAC NameN-[(7-prop-2-enylsulfanyl-3H-isochromen-4-yl)methyl]butanamide
SMILESC=CCSc1ccc2c(c1)=COCC=2CNC(=O)CCC
InChIInChI=1S/C17H21NO2S/c1-3-5-17(19)18-10-14-12-20-11-13-9-15(21-8-4-2)6-7-16(13)14/h4,6-7,9,11H,2-3,5,8,10,12H2,1H3,(H,18,19)
InChIKeyBCKJHGSFZNNYKH-UHFFFAOYSA-N
XLogP1.80
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(7-prop-2-enylsulfanyl-3H-isochromen-4-yl)methyl]butanamide?
The IUPAC name of N-[(7-prop-2-enylsulfanyl-3H-isochromen-4-yl)methyl]butanamide (CID 87937767) is N-[(7-prop-2-enylsulfanyl-3H-isochromen-4-yl)methyl]butanamide.
What is the SMILES notation for N-[(7-prop-2-enylsulfanyl-3H-isochromen-4-yl)methyl]butanamide?
The canonical SMILES for N-[(7-prop-2-enylsulfanyl-3H-isochromen-4-yl)methyl]butanamide is C=CCSc1ccc2c(c1)=COCC=2CNC(=O)CCC.
What is the InChIKey of N-[(7-prop-2-enylsulfanyl-3H-isochromen-4-yl)methyl]butanamide?
The InChIKey is BCKJHGSFZNNYKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2S/c1-3-5-17(19)18-10-14-12-20-11-13-9-15(21-8-4-2)6-7-16(13)14/h4,6-7,9,11H,2-3,5,8,10,12H2,1H3,(H,18,19).
What are the key properties of N-[(7-prop-2-enylsulfanyl-3H-isochromen-4-yl)methyl]butanamide?
N-[(7-prop-2-enylsulfanyl-3H-isochromen-4-yl)methyl]butanamide has a molecular weight of 303.43 g/mol, XLogP of 1.80, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7-prop-2-enylsulfanyl-3H-isochromen-4-yl)methyl]butanamide is sourced from PubChem (CID 87937767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).