6-bromo-N-[2-(3-hydroxypropylsulfanyl)ethyl]-2H-chromene-3-carboxamide

C15H18BrNO3S — CID 103801126

IUPAC6-bromo-N-[2-(3-hydroxypropylsulfanyl)ethyl]-2H-chromene-3-carboxamide
SMILESO=C(NCCSCCCO)C1=Cc2cc(Br)ccc2OC1
InChIInChI=1S/C15H18BrNO3S/c16-13-2-3-14-11(9-13)8-12(10-20-14)15(19)17-4-7-21-6-1-5-18/h2-3,8-9,18H,1,4-7,10H2,(H,17,19)
InChIKeyYSJDXUAEEZABBH-UHFFFAOYSA-N
MW372.28 g/mol
LogP2.46
Rot. Bonds7

About 6-bromo-N-[2-(3-hydroxypropylsulfanyl)ethyl]-2H-chromene-3-carboxamide

6-bromo-N-[2-(3-hydroxypropylsulfanyl)ethyl]-2H-chromene-3-carboxamide (PubChem CID 103801126) has the molecular formula C15H18BrNO3S and a molecular weight of 372.28 g/mol. Its IUPAC name is 6-bromo-N-[2-(3-hydroxypropylsulfanyl)ethyl]-2H-chromene-3-carboxamide.

Molecular Properties

Compound Name6-bromo-N-[2-(3-hydroxypropylsulfanyl)ethyl]-2H-chromene-3-carboxamide
PubChem CID103801126
Molecular FormulaC15H18BrNO3S
Molecular Weight372.28 g/mol
Exact Mass371.02
IUPAC Name6-bromo-N-[2-(3-hydroxypropylsulfanyl)ethyl]-2H-chromene-3-carboxamide
SMILESO=C(NCCSCCCO)C1=Cc2cc(Br)ccc2OC1
InChIInChI=1S/C15H18BrNO3S/c16-13-2-3-14-11(9-13)8-12(10-20-14)15(19)17-4-7-21-6-1-5-18/h2-3,8-9,18H,1,4-7,10H2,(H,17,19)
InChIKeyYSJDXUAEEZABBH-UHFFFAOYSA-N
XLogP2.46
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.28
LogP ≤ 52.46
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

(2S)-4-[(6-bromo-2H-chromene-3-carbonyl)amino]-2-hydroxybutanoic acid
CID 107834199
6-bromo-N-(2-bromoprop-2-enyl)-2H-chromene-3-carboxamide
CID 113227499
6-bromo-N-[2-(cyclohexen-1-yl)ethyl]-2H-chromene-3-carboxamide
CID 22578541
6-chloro-N-(6-hydroxyhexyl)-2H-chromene-3-carboxamide
CID 103919029
6-bromo-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-2H-chromene-3-carboxamide
CID 64546411
6-bromo-N-[(3-hydroxycyclopentyl)methyl]-2H-chromene-3-carboxamide
CID 103280040
6-bromo-N-[(3-methyloxetan-3-yl)methyl]-2H-chromene-3-carboxamide
CID 78957328
2-[(6-bromo-2H-chromene-3-carbonyl)amino]-3-hydroxypropanoic acid
CID 43357667
6-bromo-N-[(3-chlorophenyl)methyl]-2H-chromene-3-carboxamide
CID 22578485
6-bromo-N-(1-hydroxypropan-2-yl)-N-methyl-2H-chromene-3-carboxamide
CID 112548223
5-bromo-N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-methyl-1-benzofuran-2-carboxamide
CID 103767302
4-bromo-3-fluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzamide
CID 103800654

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[2-(3-hydroxypropylsulfanyl)ethyl]-2H-chromene-3-carboxamide?
The IUPAC name of 6-bromo-N-[2-(3-hydroxypropylsulfanyl)ethyl]-2H-chromene-3-carboxamide (CID 103801126) is 6-bromo-N-[2-(3-hydroxypropylsulfanyl)ethyl]-2H-chromene-3-carboxamide.
What is the SMILES notation for 6-bromo-N-[2-(3-hydroxypropylsulfanyl)ethyl]-2H-chromene-3-carboxamide?
The canonical SMILES for 6-bromo-N-[2-(3-hydroxypropylsulfanyl)ethyl]-2H-chromene-3-carboxamide is O=C(NCCSCCCO)C1=Cc2cc(Br)ccc2OC1.
What is the InChIKey of 6-bromo-N-[2-(3-hydroxypropylsulfanyl)ethyl]-2H-chromene-3-carboxamide?
The InChIKey is YSJDXUAEEZABBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNO3S/c16-13-2-3-14-11(9-13)8-12(10-20-14)15(19)17-4-7-21-6-1-5-18/h2-3,8-9,18H,1,4-7,10H2,(H,17,19).
What are the key properties of 6-bromo-N-[2-(3-hydroxypropylsulfanyl)ethyl]-2H-chromene-3-carboxamide?
6-bromo-N-[2-(3-hydroxypropylsulfanyl)ethyl]-2H-chromene-3-carboxamide has a molecular weight of 372.28 g/mol, XLogP of 2.46, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[2-(3-hydroxypropylsulfanyl)ethyl]-2H-chromene-3-carboxamide is sourced from PubChem (CID 103801126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).