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

C19H20ClNO3S — CID 3052649

IUPAC2-ethoxyethyl N-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)carbamate
SMILESCCOCCOC(=O)NC1Cc2ccccc2Sc2ccc(Cl)cc21
InChIInChI=1S/C19H20ClNO3S/c1-2-23-9-10-24-19(22)21-16-11-13-5-3-4-6-17(13)25-18-8-7-14(20)12-15(16)18/h3-8,12,16H,2,9-11H2,1H3,(H,21,22)
InChIKeyACDUCLYLJDPXGT-UHFFFAOYSA-N
MW377.89 g/mol
LogP4.85
Rot. Bonds5

About 2-ethoxyethyl N-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)carbamate

2-ethoxyethyl N-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)carbamate (PubChem CID 3052649) has the molecular formula C19H20ClNO3S and a molecular weight of 377.89 g/mol. Its IUPAC name is 2-ethoxyethyl N-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)carbamate.

Molecular Properties

Compound Name2-ethoxyethyl N-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)carbamate
PubChem CID3052649
Molecular FormulaC19H20ClNO3S
Molecular Weight377.89 g/mol
Exact Mass377.09
IUPAC Name2-ethoxyethyl N-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)carbamate
SMILESCCOCCOC(=O)NC1Cc2ccccc2Sc2ccc(Cl)cc21
InChIInChI=1S/C19H20ClNO3S/c1-2-23-9-10-24-19(22)21-16-11-13-5-3-4-6-17(13)25-18-8-7-14(20)12-15(16)18/h3-8,12,16H,2,9-11H2,1H3,(H,21,22)
InChIKeyACDUCLYLJDPXGT-UHFFFAOYSA-N
XLogP4.85
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.89
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxyethyl N-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)carbamate?
The IUPAC name of 2-ethoxyethyl N-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)carbamate (CID 3052649) is 2-ethoxyethyl N-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)carbamate.
What is the SMILES notation for 2-ethoxyethyl N-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)carbamate?
The canonical SMILES for 2-ethoxyethyl N-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)carbamate is CCOCCOC(=O)NC1Cc2ccccc2Sc2ccc(Cl)cc21.
What is the InChIKey of 2-ethoxyethyl N-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)carbamate?
The InChIKey is ACDUCLYLJDPXGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClNO3S/c1-2-23-9-10-24-19(22)21-16-11-13-5-3-4-6-17(13)25-18-8-7-14(20)12-15(16)18/h3-8,12,16H,2,9-11H2,1H3,(H,21,22).
What are the key properties of 2-ethoxyethyl N-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)carbamate?
2-ethoxyethyl N-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)carbamate has a molecular weight of 377.89 g/mol, XLogP of 4.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxyethyl N-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)carbamate is sourced from PubChem (CID 3052649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).