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

C20H21NO2S — CID 3058247

IUPACcyclopentyl N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)carbamate
SMILESO=C(NC1c2ccccc2CSc2ccccc21)OC1CCCC1
InChIInChI=1S/C20H21NO2S/c22-20(23-15-8-2-3-9-15)21-19-16-10-4-1-7-14(16)13-24-18-12-6-5-11-17(18)19/h1,4-7,10-12,15,19H,2-3,8-9,13H2,(H,21,22)
InChIKeyLVAYCUHDBONTPY-UHFFFAOYSA-N
MW339.46 g/mol
LogP5.05
Rot. Bonds2

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

cyclopentyl N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)carbamate (PubChem CID 3058247) has the molecular formula C20H21NO2S and a molecular weight of 339.46 g/mol. Its IUPAC name is cyclopentyl N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)carbamate.

Molecular Properties

Compound Namecyclopentyl N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)carbamate
PubChem CID3058247
Molecular FormulaC20H21NO2S
Molecular Weight339.46 g/mol
Exact Mass339.13
IUPAC Namecyclopentyl N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)carbamate
SMILESO=C(NC1c2ccccc2CSc2ccccc21)OC1CCCC1
InChIInChI=1S/C20H21NO2S/c22-20(23-15-8-2-3-9-15)21-19-16-10-4-1-7-14(16)13-24-18-12-6-5-11-17(18)19/h1,4-7,10-12,15,19H,2-3,8-9,13H2,(H,21,22)
InChIKeyLVAYCUHDBONTPY-UHFFFAOYSA-N
XLogP5.05
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.46
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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)-, 2-propynyl ester
CID 3058246
Carbamic acid, (6,11-dihydrodibenzo(b,e)thiepin-11-yl)-, 2-phenylethyl ester
CID 3058248
tert-butyl N-[(2S)-2-amino-2-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)ethyl]carbamate
CID 67471743
3,4-dihydro-2H-thiochromen-2-yl N-benzylcarbamate
CID 91487544
(2-ethenyl-3-methyl-1H-inden-1-yl)methyl N-[(1S)-1-[2-[(2E)-hexa-2,5-dien-3-yl]sulfanyl-3-methylphenyl]ethyl]carbamate
CID 129098978
ethyl N-[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]carbamate
CID 827219
ethyl N-[(11R)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]carbamate
CID 827220
cyclopentyl N-[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]carbamate
CID 827221

Frequently Asked Questions

What is the IUPAC name of cyclopentyl N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)carbamate?
The IUPAC name of cyclopentyl N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)carbamate (CID 3058247) is cyclopentyl N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)carbamate.
What is the SMILES notation for cyclopentyl N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)carbamate?
The canonical SMILES for cyclopentyl N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)carbamate is O=C(NC1c2ccccc2CSc2ccccc21)OC1CCCC1.
What is the InChIKey of cyclopentyl N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)carbamate?
The InChIKey is LVAYCUHDBONTPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO2S/c22-20(23-15-8-2-3-9-15)21-19-16-10-4-1-7-14(16)13-24-18-12-6-5-11-17(18)19/h1,4-7,10-12,15,19H,2-3,8-9,13H2,(H,21,22).
What are the key properties of cyclopentyl N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)carbamate?
cyclopentyl N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)carbamate has a molecular weight of 339.46 g/mol, XLogP of 5.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)carbamate is sourced from PubChem (CID 3058247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).