5-bromo-N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-methyl-1-benzofuran-2-carboxamide

C15H18BrNO3S — CID 103767302

IUPAC5-bromo-N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-methyl-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)NCCSCCCO)oc2ccc(Br)cc12
InChIInChI=1S/C15H18BrNO3S/c1-10-12-9-11(16)3-4-13(12)20-14(10)15(19)17-5-8-21-7-2-6-18/h3-4,9,18H,2,5-8H2,1H3,(H,17,19)
InChIKeySTCQTHPUGUGHFZ-UHFFFAOYSA-N
MW372.28 g/mol
LogP3.35
Rot. Bonds7

About 5-bromo-N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-methyl-1-benzofuran-2-carboxamide

5-bromo-N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-methyl-1-benzofuran-2-carboxamide (PubChem CID 103767302) has the molecular formula C15H18BrNO3S and a molecular weight of 372.28 g/mol. Its IUPAC name is 5-bromo-N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-methyl-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-methyl-1-benzofuran-2-carboxamide
PubChem CID103767302
Molecular FormulaC15H18BrNO3S
Molecular Weight372.28 g/mol
Exact Mass371.02
IUPAC Name5-bromo-N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-methyl-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)NCCSCCCO)oc2ccc(Br)cc12
InChIInChI=1S/C15H18BrNO3S/c1-10-12-9-11(16)3-4-13(12)20-14(10)15(19)17-5-8-21-7-2-6-18/h3-4,9,18H,2,5-8H2,1H3,(H,17,19)
InChIKeySTCQTHPUGUGHFZ-UHFFFAOYSA-N
XLogP3.35
TPSA62.47 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 ≤ 53.35
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

5-bromo-N-[2-(cyclohexen-1-yl)ethyl]-3-methyl-1-benzofuran-2-carboxamide
CID 18286511
5-bromo-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-methyl-1-benzofuran-2-carboxamide
CID 107847340
5-bromo-3-methyl-N-(2-morpholin-4-ium-4-ylethyl)-1-benzofuran-2-carboxamide
CID 8852037
2-[2-[(5-fluoro-3-methyl-1-benzofuran-2-carbonyl)amino]ethylsulfanyl]acetic acid
CID 119242438
2-[2-[(5-chloro-3-methyl-1-benzofuran-2-carbonyl)amino]ethylsulfanyl]acetic acid
CID 119241919
5-bromo-3-methyl-N-(pyridin-4-ylmethyl)-1-benzofuran-2-carboxamide
CID 852717
5-bromo-N-[(5-fluoro-2-methylphenyl)methyl]-3-methyl-1-benzofuran-2-carboxamide
CID 118984853
5-bromo-N-[2-(3,4-dimethylanilino)-2-oxoethyl]-3-methyl-1-benzofuran-2-carboxamide
CID 155942919
(2S)-2-[(5-bromo-3-methyl-1-benzofuran-2-carbonyl)amino]-4-hydroxybutanoic acid
CID 107822156
5-ethyl-N-(2-hydroxyethyl)-3-methyl-1-benzofuran-2-carboxamide
CID 102534716
5-bromo-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-methyl-1-benzofuran-2-carboxamide
CID 79246940
5-bromo-N-[(2S)-2-(dimethylamino)-3-phenylpropyl]-3-methyl-1-benzofuran-2-carboxamide
CID 9119619

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-methyl-1-benzofuran-2-carboxamide?
The IUPAC name of 5-bromo-N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-methyl-1-benzofuran-2-carboxamide (CID 103767302) is 5-bromo-N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-methyl-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-methyl-1-benzofuran-2-carboxamide?
The canonical SMILES for 5-bromo-N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-methyl-1-benzofuran-2-carboxamide is Cc1c(C(=O)NCCSCCCO)oc2ccc(Br)cc12.
What is the InChIKey of 5-bromo-N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-methyl-1-benzofuran-2-carboxamide?
The InChIKey is STCQTHPUGUGHFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNO3S/c1-10-12-9-11(16)3-4-13(12)20-14(10)15(19)17-5-8-21-7-2-6-18/h3-4,9,18H,2,5-8H2,1H3,(H,17,19).
What are the key properties of 5-bromo-N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-methyl-1-benzofuran-2-carboxamide?
5-bromo-N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-methyl-1-benzofuran-2-carboxamide has a molecular weight of 372.28 g/mol, XLogP of 3.35, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-methyl-1-benzofuran-2-carboxamide is sourced from PubChem (CID 103767302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).