N-[2-(3-hydroxypropylsulfanyl)ethyl]-3,4-dihydro-2H-chromene-4-carboxamide

C15H21NO3S — CID 103767456

IUPACN-[2-(3-hydroxypropylsulfanyl)ethyl]-3,4-dihydro-2H-chromene-4-carboxamide
SMILESO=C(NCCSCCCO)C1CCOc2ccccc21
InChIInChI=1S/C15H21NO3S/c17-8-3-10-20-11-7-16-15(18)13-6-9-19-14-5-2-1-4-12(13)14/h1-2,4-5,13,17H,3,6-11H2,(H,16,18)
InChIKeyIDSPBISONCCDNE-UHFFFAOYSA-N
MW295.40 g/mol
LogP1.78
Rot. Bonds7

About N-[2-(3-hydroxypropylsulfanyl)ethyl]-3,4-dihydro-2H-chromene-4-carboxamide

N-[2-(3-hydroxypropylsulfanyl)ethyl]-3,4-dihydro-2H-chromene-4-carboxamide (PubChem CID 103767456) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is N-[2-(3-hydroxypropylsulfanyl)ethyl]-3,4-dihydro-2H-chromene-4-carboxamide.

Molecular Properties

Compound NameN-[2-(3-hydroxypropylsulfanyl)ethyl]-3,4-dihydro-2H-chromene-4-carboxamide
PubChem CID103767456
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC NameN-[2-(3-hydroxypropylsulfanyl)ethyl]-3,4-dihydro-2H-chromene-4-carboxamide
SMILESO=C(NCCSCCCO)C1CCOc2ccccc21
InChIInChI=1S/C15H21NO3S/c17-8-3-10-20-11-7-16-15(18)13-6-9-19-14-5-2-1-4-12(13)14/h1-2,4-5,13,17H,3,6-11H2,(H,16,18)
InChIKeyIDSPBISONCCDNE-UHFFFAOYSA-N
XLogP1.78
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-aminoethyl)-3,4-dihydro-2H-chromene-4-carboxamide
CID 63710623
N-[3-(methylamino)propyl]-3,4-dihydro-2H-chromene-4-carboxamide
CID 63709735
N-(2-phenylethyl)-3,4-dihydro-2H-chromene-4-carboxamide
CID 110648358
N-(2-cyanoethyl)-3,4-dihydro-2H-chromene-4-carboxamide
CID 63708655
N-[(2-chlorophenyl)methyl]-3,4-dihydro-2H-chromene-4-carboxamide
CID 110648124
N-(3,3-dimethyl-2-oxobutyl)-3,4-dihydro-2H-chromene-4-carboxamide
CID 64992086
(2S)-3-(3,4-dihydro-2H-chromene-4-carbonylamino)-2-hydroxypropanoic acid
CID 107833282
N-[(2S)-2-hydroxypropyl]-3,4-dihydro-2H-chromene-4-carboxamide
CID 83030362
N-[2-(2-methylprop-2-enoxy)ethyl]-3,4-dihydro-2H-chromene-4-carboxamide
CID 115700275
N-[4-(2,6-dimethylmorpholin-4-yl)butyl]-3,4-dihydro-2H-chromene-4-carboxamide
CID 71973238
N-[(4-aminophenyl)methyl]-3,4-dihydro-2H-chromene-4-carboxamide
CID 63710270
N-[2-(methylamino)propyl]-3,4-dihydro-2H-chromene-4-carboxamide
CID 103512642

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-hydroxypropylsulfanyl)ethyl]-3,4-dihydro-2H-chromene-4-carboxamide?
The IUPAC name of N-[2-(3-hydroxypropylsulfanyl)ethyl]-3,4-dihydro-2H-chromene-4-carboxamide (CID 103767456) is N-[2-(3-hydroxypropylsulfanyl)ethyl]-3,4-dihydro-2H-chromene-4-carboxamide.
What is the SMILES notation for N-[2-(3-hydroxypropylsulfanyl)ethyl]-3,4-dihydro-2H-chromene-4-carboxamide?
The canonical SMILES for N-[2-(3-hydroxypropylsulfanyl)ethyl]-3,4-dihydro-2H-chromene-4-carboxamide is O=C(NCCSCCCO)C1CCOc2ccccc21.
What is the InChIKey of N-[2-(3-hydroxypropylsulfanyl)ethyl]-3,4-dihydro-2H-chromene-4-carboxamide?
The InChIKey is IDSPBISONCCDNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3S/c17-8-3-10-20-11-7-16-15(18)13-6-9-19-14-5-2-1-4-12(13)14/h1-2,4-5,13,17H,3,6-11H2,(H,16,18).
What are the key properties of N-[2-(3-hydroxypropylsulfanyl)ethyl]-3,4-dihydro-2H-chromene-4-carboxamide?
N-[2-(3-hydroxypropylsulfanyl)ethyl]-3,4-dihydro-2H-chromene-4-carboxamide has a molecular weight of 295.40 g/mol, XLogP of 1.78, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-hydroxypropylsulfanyl)ethyl]-3,4-dihydro-2H-chromene-4-carboxamide is sourced from PubChem (CID 103767456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).