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

C19H21NO2S — CID 3039696

IUPACtert-butyl N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)carbamate
SMILESCC(C)(C)OC(=O)NC1c2ccccc2CSc2ccccc21
InChIInChI=1S/C19H21NO2S/c1-19(2,3)22-18(21)20-17-14-9-5-4-8-13(14)12-23-16-11-7-6-10-15(16)17/h4-11,17H,12H2,1-3H3,(H,20,21)
InChIKeyHBNAKKJUJYEGMD-UHFFFAOYSA-N
MW327.45 g/mol
LogP4.91
Rot. Bonds1

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

tert-butyl N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)carbamate (PubChem CID 3039696) has the molecular formula C19H21NO2S and a molecular weight of 327.45 g/mol. Its IUPAC name is tert-butyl N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)carbamate
PubChem CID3039696
Molecular FormulaC19H21NO2S
Molecular Weight327.45 g/mol
Exact Mass327.13
IUPAC Nametert-butyl N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)carbamate
SMILESCC(C)(C)OC(=O)NC1c2ccccc2CSc2ccccc21
InChIInChI=1S/C19H21NO2S/c1-19(2,3)22-18(21)20-17-14-9-5-4-8-13(14)12-23-16-11-7-6-10-15(16)17/h4-11,17H,12H2,1-3H3,(H,20,21)
InChIKeyHBNAKKJUJYEGMD-UHFFFAOYSA-N
XLogP4.91
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)carbamate with MolForge

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Related Compounds

Carbamic acid, (6,11-dihydrodibenzo(b,e)thiepin-11-yl)-, ethyl ester
CID 3058243
N-(6,11-dihydrodibenzo[b,e]thiepin-11-yl)-N'-ethylurea
CID 21153533
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'-nonyl-
CID 3058251
Acetamide, N-(6,11-dihydrodibenzo(b,e)thiepin-11-yl)-2-(dimethylamino)-, monohydrochloride
CID 3088227

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)carbamate?
The IUPAC name of tert-butyl N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)carbamate (CID 3039696) is tert-butyl N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)carbamate.
What is the SMILES notation for tert-butyl N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)carbamate?
The canonical SMILES for tert-butyl N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)carbamate is CC(C)(C)OC(=O)NC1c2ccccc2CSc2ccccc21.
What is the InChIKey of tert-butyl N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)carbamate?
The InChIKey is HBNAKKJUJYEGMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO2S/c1-19(2,3)22-18(21)20-17-14-9-5-4-8-13(14)12-23-16-11-7-6-10-15(16)17/h4-11,17H,12H2,1-3H3,(H,20,21).
What are the key properties of tert-butyl N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)carbamate?
tert-butyl N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)carbamate has a molecular weight of 327.45 g/mol, XLogP of 4.91, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)carbamate is sourced from PubChem (CID 3039696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).