ethyl N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)carbamate

C17H17NO2S — CID 3058243

IUPACethyl N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)carbamate
SMILESCCOC(=O)NC1c2ccccc2CSc2ccccc21
InChIInChI=1S/C17H17NO2S/c1-2-20-17(19)18-16-13-8-4-3-7-12(13)11-21-15-10-6-5-9-14(15)16/h3-10,16H,2,11H2,1H3,(H,18,19)
InChIKeyVDAQMYWNQHPPPY-UHFFFAOYSA-N
MW299.40 g/mol
LogP4.13
Rot. Bonds2

About ethyl N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)carbamate

ethyl N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)carbamate (PubChem CID 3058243) has the molecular formula C17H17NO2S and a molecular weight of 299.40 g/mol. Its IUPAC name is ethyl N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)carbamate.

Molecular Properties

Compound Nameethyl N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)carbamate
PubChem CID3058243
Molecular FormulaC17H17NO2S
Molecular Weight299.40 g/mol
Exact Mass299.10
IUPAC Nameethyl N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)carbamate
SMILESCCOC(=O)NC1c2ccccc2CSc2ccccc21
InChIInChI=1S/C17H17NO2S/c1-2-20-17(19)18-16-13-8-4-3-7-12(13)11-21-15-10-6-5-9-14(15)16/h3-10,16H,2,11H2,1H3,(H,18,19)
InChIKeyVDAQMYWNQHPPPY-UHFFFAOYSA-N
XLogP4.13
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(6,11-dihydrodibenzo[b,e]thiepin-11-yl)-N'-ethylurea
CID 21153533
Carbamic acid, (6,11-dihydrodibenzo(b,e)thiepin-11-yl)-, 1,1-dimethylethyl ester
CID 3039696
Carbamic acid, (8-chloro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-, ethyl ester
CID 3052648
Carbamic acid, (6,11-dihydrodibenzo(b,e)thiepin-11-yl)-, 1-methylethyl ester
CID 3058244
Carbamic acid, (6,11-dihydrodibenzo(b,e)thiepin-11-yl)-, butyl ester
CID 3058245
Carbamic acid, (6,11-dihydrodibenzo(b,e)thiepin-11-yl)-, 2-propynyl ester
CID 3058246
Carbamic acid, (6,11-dihydrodibenzo(b,e)thiepin-11-yl)-, cyclopentyl ester
CID 3058247
Carbamic acid, (6,11-dihydrodibenzo(b,e)thiepin-11-yl)-, 2-phenylethyl ester
CID 3058248
Urea, N-(6,11-dihydrodibenzo(b,e)thiepin-11-yl)-N'-hexyl-
CID 3058250
Urea, N-(6,11-dihydrodibenzo(b,e)thiepin-11-yl)-N'-(phenylmethyl)-
CID 3058252
Urea, N-(6,11-dihydrodibenzo(b,e)thiepin-11-yl)-N'-ethyl-, hydrate (2:1)
CID 3058255
Urea, N-(6,11-dihydrodibenzo(b,e)thiepin-11-yl)-N'-(2-hydroxyethyl)-
CID 3058253

Frequently Asked Questions

What is the IUPAC name of ethyl N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)carbamate?
The IUPAC name of ethyl N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)carbamate (CID 3058243) is ethyl N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)carbamate.
What is the SMILES notation for ethyl N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)carbamate?
The canonical SMILES for ethyl N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)carbamate is CCOC(=O)NC1c2ccccc2CSc2ccccc21.
What is the InChIKey of ethyl N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)carbamate?
The InChIKey is VDAQMYWNQHPPPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO2S/c1-2-20-17(19)18-16-13-8-4-3-7-12(13)11-21-15-10-6-5-9-14(15)16/h3-10,16H,2,11H2,1H3,(H,18,19).
What are the key properties of ethyl N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)carbamate?
ethyl N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)carbamate has a molecular weight of 299.40 g/mol, XLogP of 4.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)carbamate is sourced from PubChem (CID 3058243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).