10-ethyl-11-methoxy-6,11-dihydrobenzo[c][1]benzothiepine;10-(hydroxymethyl)-6,11-dihydrobenzo[c][1]benzothiepin-11-ol

C32H32O3S2 — CID 159277487

IUPAC10-ethyl-11-methoxy-6,11-dihydrobenzo[c][1]benzothiepine;10-(hydroxymethyl)-6,11-dihydrobenzo[c][1]benzothiepin-11-ol
SMILESCCc1cccc2c1C(OC)c1ccccc1SC2.OCc1cccc2c1C(O)c1ccccc1SC2
InChIInChI=1S/C17H18OS.C15H14O2S/c1-3-12-7-6-8-13-11-19-15-10-5-4-9-14(15)17(18-2)16(12)13;16-8-10-4-3-5-11-9-18-13-7-2-1-6-12(13)15(17)14(10)11/h4-10,17H,3,11H2,1-2H3;1-7,15-17H,8-9H2
InChIKeyKYMOOZNKCAKHPS-UHFFFAOYSA-N
MW528.74 g/mol
LogP7.46
Rot. Bonds3

About 10-ethyl-11-methoxy-6,11-dihydrobenzo[c][1]benzothiepine;10-(hydroxymethyl)-6,11-dihydrobenzo[c][1]benzothiepin-11-ol

10-ethyl-11-methoxy-6,11-dihydrobenzo[c][1]benzothiepine;10-(hydroxymethyl)-6,11-dihydrobenzo[c][1]benzothiepin-11-ol (PubChem CID 159277487) has the molecular formula C32H32O3S2 and a molecular weight of 528.74 g/mol. Its IUPAC name is 10-ethyl-11-methoxy-6,11-dihydrobenzo[c][1]benzothiepine;10-(hydroxymethyl)-6,11-dihydrobenzo[c][1]benzothiepin-11-ol.

Molecular Properties

Compound Name10-ethyl-11-methoxy-6,11-dihydrobenzo[c][1]benzothiepine;10-(hydroxymethyl)-6,11-dihydrobenzo[c][1]benzothiepin-11-ol
PubChem CID159277487
Molecular FormulaC32H32O3S2
Molecular Weight528.74 g/mol
Exact Mass528.18
IUPAC Name10-ethyl-11-methoxy-6,11-dihydrobenzo[c][1]benzothiepine;10-(hydroxymethyl)-6,11-dihydrobenzo[c][1]benzothiepin-11-ol
SMILESCCc1cccc2c1C(OC)c1ccccc1SC2.OCc1cccc2c1C(O)c1ccccc1SC2
InChIInChI=1S/C17H18OS.C15H14O2S/c1-3-12-7-6-8-13-11-19-15-10-5-4-9-14(15)17(18-2)16(12)13;16-8-10-4-3-5-11-9-18-13-7-2-1-6-12(13)15(17)14(10)11/h4-10,17H,3,11H2,1-2H3;1-7,15-17H,8-9H2
InChIKeyKYMOOZNKCAKHPS-UHFFFAOYSA-N
XLogP7.46
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.74
LogP ≤ 57.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 10-ethyl-11-methoxy-6,11-dihydrobenzo[c][1]benzothiepine;10-(hydroxymethyl)-6,11-dihydrobenzo[c][1]benzothiepin-11-ol with MolForge

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Related Compounds

11-chloro-10-ethoxy-6,11-dihydrobenzo[c][1]benzothiepine
CID 167028027
2-[[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]oxy]-N,N-dimethylethanamine
CID 7045626
7-acetyl-1-[(11S)-10-ethyl-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-hydroxy-2,3-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 134484266
(E)-but-2-enedioic acid;4-(6,11-dihydrobenzo[c][1]benzothiepin-11-yloxy)-1-methylpiperidine
CID 6447989
4-ethyl-4H-thiochromen-3-one
CID 163908052
7-(hydroxymethyl)-2,3-dihydro-1H-inden-1-ol
CID 15329434
1-[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-3-ethylurea
CID 7112992
9-methoxy-1-phenyl-9H-thioxanthene
CID 91278468
bis(1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-3-ethylurea);hydrate
CID 21153532
1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-ethylpiperazine
CID 20795416
(11R)-6,11-dihydrobenzo[c][1]benzothiepine-11-carboxamide
CID 827179
4-ethyl-3-hydroxy-1,3-dihydroindol-2-one
CID 53484480

Frequently Asked Questions

What is the IUPAC name of 10-ethyl-11-methoxy-6,11-dihydrobenzo[c][1]benzothiepine;10-(hydroxymethyl)-6,11-dihydrobenzo[c][1]benzothiepin-11-ol?
The IUPAC name of 10-ethyl-11-methoxy-6,11-dihydrobenzo[c][1]benzothiepine;10-(hydroxymethyl)-6,11-dihydrobenzo[c][1]benzothiepin-11-ol (CID 159277487) is 10-ethyl-11-methoxy-6,11-dihydrobenzo[c][1]benzothiepine;10-(hydroxymethyl)-6,11-dihydrobenzo[c][1]benzothiepin-11-ol.
What is the SMILES notation for 10-ethyl-11-methoxy-6,11-dihydrobenzo[c][1]benzothiepine;10-(hydroxymethyl)-6,11-dihydrobenzo[c][1]benzothiepin-11-ol?
The canonical SMILES for 10-ethyl-11-methoxy-6,11-dihydrobenzo[c][1]benzothiepine;10-(hydroxymethyl)-6,11-dihydrobenzo[c][1]benzothiepin-11-ol is CCc1cccc2c1C(OC)c1ccccc1SC2.OCc1cccc2c1C(O)c1ccccc1SC2.
What is the InChIKey of 10-ethyl-11-methoxy-6,11-dihydrobenzo[c][1]benzothiepine;10-(hydroxymethyl)-6,11-dihydrobenzo[c][1]benzothiepin-11-ol?
The InChIKey is KYMOOZNKCAKHPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18OS.C15H14O2S/c1-3-12-7-6-8-13-11-19-15-10-5-4-9-14(15)17(18-2)16(12)13;16-8-10-4-3-5-11-9-18-13-7-2-1-6-12(13)15(17)14(10)11/h4-10,17H,3,11H2,1-2H3;1-7,15-17H,8-9H2.
What are the key properties of 10-ethyl-11-methoxy-6,11-dihydrobenzo[c][1]benzothiepine;10-(hydroxymethyl)-6,11-dihydrobenzo[c][1]benzothiepin-11-ol?
10-ethyl-11-methoxy-6,11-dihydrobenzo[c][1]benzothiepine;10-(hydroxymethyl)-6,11-dihydrobenzo[c][1]benzothiepin-11-ol has a molecular weight of 528.74 g/mol, XLogP of 7.46, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-ethyl-11-methoxy-6,11-dihydrobenzo[c][1]benzothiepine;10-(hydroxymethyl)-6,11-dihydrobenzo[c][1]benzothiepin-11-ol is sourced from PubChem (CID 159277487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).