propan-2-yl N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)carbamate

C18H19NO2S — CID 3058244

IUPACpropan-2-yl N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)carbamate
SMILESCC(C)OC(=O)NC1c2ccccc2CSc2ccccc21
InChIInChI=1S/C18H19NO2S/c1-12(2)21-18(20)19-17-14-8-4-3-7-13(14)11-22-16-10-6-5-9-15(16)17/h3-10,12,17H,11H2,1-2H3,(H,19,20)
InChIKeyYDIWRWPZLZRROJ-UHFFFAOYSA-N
MW313.42 g/mol
LogP4.52
Rot. Bonds2

About propan-2-yl N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)carbamate

propan-2-yl N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)carbamate (PubChem CID 3058244) has the molecular formula C18H19NO2S and a molecular weight of 313.42 g/mol. Its IUPAC name is propan-2-yl N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)carbamate.

Molecular Properties

Compound Namepropan-2-yl N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)carbamate
PubChem CID3058244
Molecular FormulaC18H19NO2S
Molecular Weight313.42 g/mol
Exact Mass313.11
IUPAC Namepropan-2-yl N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)carbamate
SMILESCC(C)OC(=O)NC1c2ccccc2CSc2ccccc21
InChIInChI=1S/C18H19NO2S/c1-12(2)21-18(20)19-17-14-8-4-3-7-13(14)11-22-16-10-6-5-9-15(16)17/h3-10,12,17H,11H2,1-2H3,(H,19,20)
InChIKeyYDIWRWPZLZRROJ-UHFFFAOYSA-N
XLogP4.52
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze propan-2-yl N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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)-, 1,1-dimethylethyl ester
CID 3039696
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'-ethyl-, hydrate (2:1)
CID 3058255
Urea, N-(6,11-dihydrodibenzo(b,e)thiepin-11-yl)-N'-(2-hydroxyethyl)-
CID 3058253
Urea, N-(6,11-dihydrodibenzo(b,e)thiepin-11-yl)-N'-nonyl-
CID 3058251
Glycine, N-(6,11-dihydrodibenzo(b,e)thiepin-11-yl)-, ethyl ester, hydrochloride
CID 3088241

Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)carbamate?
The IUPAC name of propan-2-yl N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)carbamate (CID 3058244) is propan-2-yl N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)carbamate.
What is the SMILES notation for propan-2-yl N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)carbamate?
The canonical SMILES for propan-2-yl N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)carbamate is CC(C)OC(=O)NC1c2ccccc2CSc2ccccc21.
What is the InChIKey of propan-2-yl N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)carbamate?
The InChIKey is YDIWRWPZLZRROJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO2S/c1-12(2)21-18(20)19-17-14-8-4-3-7-13(14)11-22-16-10-6-5-9-15(16)17/h3-10,12,17H,11H2,1-2H3,(H,19,20).
What are the key properties of propan-2-yl N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)carbamate?
propan-2-yl N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)carbamate has a molecular weight of 313.42 g/mol, XLogP of 4.52, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)carbamate is sourced from PubChem (CID 3058244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).