6-(furan-2-ylmethylsulfanyl)-3-methyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol

C16H19NO3S — CID 23462916

IUPAC6-(furan-2-ylmethylsulfanyl)-3-methyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol
SMILESCN1CCc2cc(O)c(O)c(SCc3ccco3)c2CC1
InChIInChI=1S/C16H19NO3S/c1-17-6-4-11-9-14(18)15(19)16(13(11)5-7-17)21-10-12-3-2-8-20-12/h2-3,8-9,18-19H,4-7,10H2,1H3
InChIKeyCRLDMXQTJUVMRC-UHFFFAOYSA-N
MW305.40 g/mol
LogP3.01
Rot. Bonds3

About 6-(furan-2-ylmethylsulfanyl)-3-methyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol

6-(furan-2-ylmethylsulfanyl)-3-methyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol (PubChem CID 23462916) has the molecular formula C16H19NO3S and a molecular weight of 305.40 g/mol. Its IUPAC name is 6-(furan-2-ylmethylsulfanyl)-3-methyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol.

Molecular Properties

Compound Name6-(furan-2-ylmethylsulfanyl)-3-methyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol
PubChem CID23462916
Molecular FormulaC16H19NO3S
Molecular Weight305.40 g/mol
Exact Mass305.11
IUPAC Name6-(furan-2-ylmethylsulfanyl)-3-methyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol
SMILESCN1CCc2cc(O)c(O)c(SCc3ccco3)c2CC1
InChIInChI=1S/C16H19NO3S/c1-17-6-4-11-9-14(18)15(19)16(13(11)5-7-17)21-10-12-3-2-8-20-12/h2-3,8-9,18-19H,4-7,10H2,1H3
InChIKeyCRLDMXQTJUVMRC-UHFFFAOYSA-N
XLogP3.01
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

3,4-bis[2-(furan-2-yl)ethylsulfanyl]-5-methylbenzene-1,2-diol
CID 87495336
but-2-enedioic acid;3-methyl-6-[4-(trifluoromethyl)phenyl]sulfanyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol
CID 70575380
3-fluoro-2-(furan-2-ylmethylsulfanyl)benzoic acid
CID 62648594
3-amino-2-(furan-2-ylmethylsulfanyl)benzoic acid
CID 112580051
1-(furan-2-ylmethyl)-4-methylpiperazine;methanamine
CID 162740974
1-[4-(furan-2-ylmethylsulfanyl)phenyl]pyrrolidine
CID 168513833
9-chloro-3-(furan-2-ylmethyl)-5-(3-methylphenyl)-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol;hydrochloride
CID 12909791
1-(4-chlorophenyl)-2-(furan-2-ylmethylsulfanyl)ethanone
CID 43412900
2-(furan-2-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]ethanamine
CID 82889367
4-chloro-2-(furan-2-ylmethylsulfanyl)aniline
CID 79528052
4-[2-(furan-2-yl)ethyl]-1-methylpiperidine
CID 23800356
2-(furan-2-ylmethylsulfanyl)-6-methyl-4-(2,4,5-trimethoxyphenyl)-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
CID 23475910

Frequently Asked Questions

What is the IUPAC name of 6-(furan-2-ylmethylsulfanyl)-3-methyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol?
The IUPAC name of 6-(furan-2-ylmethylsulfanyl)-3-methyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol (CID 23462916) is 6-(furan-2-ylmethylsulfanyl)-3-methyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol.
What is the SMILES notation for 6-(furan-2-ylmethylsulfanyl)-3-methyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol?
The canonical SMILES for 6-(furan-2-ylmethylsulfanyl)-3-methyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol is CN1CCc2cc(O)c(O)c(SCc3ccco3)c2CC1.
What is the InChIKey of 6-(furan-2-ylmethylsulfanyl)-3-methyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol?
The InChIKey is CRLDMXQTJUVMRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3S/c1-17-6-4-11-9-14(18)15(19)16(13(11)5-7-17)21-10-12-3-2-8-20-12/h2-3,8-9,18-19H,4-7,10H2,1H3.
What are the key properties of 6-(furan-2-ylmethylsulfanyl)-3-methyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol?
6-(furan-2-ylmethylsulfanyl)-3-methyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol has a molecular weight of 305.40 g/mol, XLogP of 3.01, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(furan-2-ylmethylsulfanyl)-3-methyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol is sourced from PubChem (CID 23462916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).