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

C18H15NO2S — CID 3058246

IUPACprop-2-ynyl N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)carbamate
SMILESC#CCOC(=O)NC1c2ccccc2CSc2ccccc21
InChIInChI=1S/C18H15NO2S/c1-2-11-21-18(20)19-17-14-8-4-3-7-13(14)12-22-16-10-6-5-9-15(16)17/h1,3-10,17H,11-12H2,(H,19,20)
InChIKeyOZZPMULGGPFJHX-UHFFFAOYSA-N
MW309.39 g/mol
LogP3.74
Rot. Bonds2

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

prop-2-ynyl N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)carbamate (PubChem CID 3058246) has the molecular formula C18H15NO2S and a molecular weight of 309.39 g/mol. Its IUPAC name is prop-2-ynyl N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)carbamate.

Molecular Properties

Compound Nameprop-2-ynyl N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)carbamate
PubChem CID3058246
Molecular FormulaC18H15NO2S
Molecular Weight309.39 g/mol
Exact Mass309.08
IUPAC Nameprop-2-ynyl N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)carbamate
SMILESC#CCOC(=O)NC1c2ccccc2CSc2ccccc21
InChIInChI=1S/C18H15NO2S/c1-2-11-21-18(20)19-17-14-8-4-3-7-13(14)12-22-16-10-6-5-9-15(16)17/h1,3-10,17H,11-12H2,(H,19,20)
InChIKeyOZZPMULGGPFJHX-UHFFFAOYSA-N
XLogP3.74
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

Carbamic acid, (6,11-dihydrodibenzo(b,e)thiepin-11-yl)-, ethyl ester
CID 3058243
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)-, 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)-, cyclopentyl ester
CID 3058247
Carbamic acid, (6,11-dihydrodibenzo(b,e)thiepin-11-yl)-, 2-phenylethyl ester
CID 3058248
Carbamic acid, 9H-thioxanthen-9-yl-, 2,2,2-trifluoroethyl ester
CID 165351632
Ethyl (6,11-dihydrodibenzo[b,e]thiepin-11-ylamino)acetate
CID 3088242
2-(6,11-Dihydrobenzo[c][1]benzothiepin-11-ylamino)acetate
CID 145918909
tert-butyl N-[(2S)-2-amino-2-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)ethyl]carbamate
CID 67471743
ethyl N-(9H-thioxanthen-9-yl)carbamate
CID 678611
ethyl N-[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]carbamate
CID 827219

Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)carbamate?
The IUPAC name of prop-2-ynyl N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)carbamate (CID 3058246) is prop-2-ynyl N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)carbamate.
What is the SMILES notation for prop-2-ynyl N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)carbamate?
The canonical SMILES for prop-2-ynyl N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)carbamate is C#CCOC(=O)NC1c2ccccc2CSc2ccccc21.
What is the InChIKey of prop-2-ynyl N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)carbamate?
The InChIKey is OZZPMULGGPFJHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO2S/c1-2-11-21-18(20)19-17-14-8-4-3-7-13(14)12-22-16-10-6-5-9-15(16)17/h1,3-10,17H,11-12H2,(H,19,20).
What are the key properties of prop-2-ynyl N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)carbamate?
prop-2-ynyl N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)carbamate has a molecular weight of 309.39 g/mol, XLogP of 3.74, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)carbamate is sourced from PubChem (CID 3058246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).