ethyl 2-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylamino)acetate

C18H19NO2S — CID 3088242

IUPACethyl 2-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylamino)acetate
SMILESCCOC(=O)CNC1c2ccccc2CSc2ccccc21
InChIInChI=1S/C18H19NO2S/c1-2-21-17(20)11-19-18-14-8-4-3-7-13(14)12-22-16-10-6-5-9-15(16)18/h3-10,18-19H,2,11-12H2,1H3
InChIKeyBFHQCNFUXBPLRU-UHFFFAOYSA-N
MW313.42 g/mol
LogP3.53
Rot. Bonds4

About ethyl 2-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylamino)acetate

ethyl 2-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylamino)acetate (PubChem CID 3088242) has the molecular formula C18H19NO2S and a molecular weight of 313.42 g/mol. Its IUPAC name is ethyl 2-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylamino)acetate.

Molecular Properties

Compound Nameethyl 2-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylamino)acetate
PubChem CID3088242
Molecular FormulaC18H19NO2S
Molecular Weight313.42 g/mol
Exact Mass313.11
IUPAC Nameethyl 2-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylamino)acetate
SMILESCCOC(=O)CNC1c2ccccc2CSc2ccccc21
InChIInChI=1S/C18H19NO2S/c1-2-21-17(20)11-19-18-14-8-4-3-7-13(14)12-22-16-10-6-5-9-15(16)18/h3-10,18-19H,2,11-12H2,1H3
InChIKeyBFHQCNFUXBPLRU-UHFFFAOYSA-N
XLogP3.53
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Glycine, N-(6,11-dihydrodibenzo(b,e)thiepin-11-yl)-
CID 3088223
Piperazine, 1-(6,11-dihydrodibenzo(b,e)thiepin-11-yl)-4-(2-ethoxyethyl)-, ethanedioate (1:1)
CID 23723899
Carbamic acid, (6,11-dihydrodibenzo(b,e)thiepin-11-yl)-, ethyl ester
CID 3058243
[2-(Benzylamino)-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate
CID 4788393
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
Acetamide, 2-((6,11-dihydrodibenzo(b,e)thiepin-11-yl)amino)-
CID 3088225
Propanamide, 2-((6,11-dihydrodibenzo(b,e)thiepin-11-yl)amino)-
CID 3088226
4-Morpholineacetamide, N-(6,11-dihydrodibenzo(b,e)thiepin-11-yl)-, monohydrochloride
CID 3088229
Glycine, N-(6,11-dihydrodibenzo(b,e)thiepin-11-yl)-, ethyl ester, hydrochloride
CID 3088241

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylamino)acetate?
The IUPAC name of ethyl 2-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylamino)acetate (CID 3088242) is ethyl 2-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylamino)acetate.
What is the SMILES notation for ethyl 2-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylamino)acetate?
The canonical SMILES for ethyl 2-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylamino)acetate is CCOC(=O)CNC1c2ccccc2CSc2ccccc21.
What is the InChIKey of ethyl 2-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylamino)acetate?
The InChIKey is BFHQCNFUXBPLRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO2S/c1-2-21-17(20)11-19-18-14-8-4-3-7-13(14)12-22-16-10-6-5-9-15(16)18/h3-10,18-19H,2,11-12H2,1H3.
What are the key properties of ethyl 2-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylamino)acetate?
ethyl 2-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylamino)acetate has a molecular weight of 313.42 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylamino)acetate is sourced from PubChem (CID 3088242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).