ethyl N-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)carbamate

C17H16ClNO2S — CID 3052648

IUPACethyl N-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)carbamate
SMILESCCOC(=O)NC1Cc2ccccc2Sc2ccc(Cl)cc21
InChIInChI=1S/C17H16ClNO2S/c1-2-21-17(20)19-14-9-11-5-3-4-6-15(11)22-16-8-7-12(18)10-13(14)16/h3-8,10,14H,2,9H2,1H3,(H,19,20)
InChIKeyHPDNNBBTSMILMR-UHFFFAOYSA-N
MW333.84 g/mol
LogP4.83
Rot. Bonds2

About ethyl N-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)carbamate

ethyl N-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)carbamate (PubChem CID 3052648) has the molecular formula C17H16ClNO2S and a molecular weight of 333.84 g/mol. Its IUPAC name is ethyl N-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)carbamate.

Molecular Properties

Compound Nameethyl N-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)carbamate
PubChem CID3052648
Molecular FormulaC17H16ClNO2S
Molecular Weight333.84 g/mol
Exact Mass333.06
IUPAC Nameethyl N-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)carbamate
SMILESCCOC(=O)NC1Cc2ccccc2Sc2ccc(Cl)cc21
InChIInChI=1S/C17H16ClNO2S/c1-2-21-17(20)19-14-9-11-5-3-4-6-15(11)22-16-8-7-12(18)10-13(14)16/h3-8,10,14H,2,9H2,1H3,(H,19,20)
InChIKeyHPDNNBBTSMILMR-UHFFFAOYSA-N
XLogP4.83
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.84
LogP ≤ 54.83
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, (8-chloro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-, 2-ethoxyethyl ester
CID 3052649
1-(3-chlorophenyl)sulfanylbutan-2-yl N-benzylcarbamate
CID 11078608
Dibenzo(b,f)thiepin-10-amine, 10,11-dihydro-8-chloro-N-methyl-, hydrochloride
CID 50321
Urea, N-(8-chloro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-N'-(1,1-dimethylethyl)-
CID 3052650
Carbamic acid, (8-chloro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-, octyl ester
CID 3052657
Formamide, N-(2-chloro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-
CID 3055981
Tert-butyl 4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine-1-carboxylate
CID 155531343
ethyl (2-chloro-9H-thioxanthen-9-yl)carbamate
CID 2921453
Ethyl 4-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine-1-carboxylate
CID 12232378
1-Carbethoxy-4-(2-chloro-8-fluoro-10,11-dihydro-dibenzo[b,f]thiepin-10-yl)-piperazine
CID 21416190
8-Chloro-N-methyl-10,11-dihydrodibenzo[b,f]thiepin-10-amine--hydrogen chloride (1/1)
CID 138401489

Frequently Asked Questions

What is the IUPAC name of ethyl N-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)carbamate?
The IUPAC name of ethyl N-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)carbamate (CID 3052648) is ethyl N-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)carbamate.
What is the SMILES notation for ethyl N-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)carbamate?
The canonical SMILES for ethyl N-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)carbamate is CCOC(=O)NC1Cc2ccccc2Sc2ccc(Cl)cc21.
What is the InChIKey of ethyl N-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)carbamate?
The InChIKey is HPDNNBBTSMILMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO2S/c1-2-21-17(20)19-14-9-11-5-3-4-6-15(11)22-16-8-7-12(18)10-13(14)16/h3-8,10,14H,2,9H2,1H3,(H,19,20).
What are the key properties of ethyl N-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)carbamate?
ethyl N-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)carbamate has a molecular weight of 333.84 g/mol, XLogP of 4.83, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)carbamate is sourced from PubChem (CID 3052648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).