ethyl 6-methyl-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylate

C16H17NO2S — CID 130248446

IUPACethyl 6-methyl-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylate
SMILESCCOC(=O)c1cc2c(s1)-c1ccccc1N(C)CC2
InChIInChI=1S/C16H17NO2S/c1-3-19-16(18)14-10-11-8-9-17(2)13-7-5-4-6-12(13)15(11)20-14/h4-7,10H,3,8-9H2,1-2H3
InChIKeyWZDREJCGJMTJKW-UHFFFAOYSA-N
MW287.38 g/mol
LogP3.58
Rot. Bonds2

About ethyl 6-methyl-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylate

ethyl 6-methyl-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylate (PubChem CID 130248446) has the molecular formula C16H17NO2S and a molecular weight of 287.38 g/mol. Its IUPAC name is ethyl 6-methyl-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-methyl-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylate
PubChem CID130248446
Molecular FormulaC16H17NO2S
Molecular Weight287.38 g/mol
Exact Mass287.10
IUPAC Nameethyl 6-methyl-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylate
SMILESCCOC(=O)c1cc2c(s1)-c1ccccc1N(C)CC2
InChIInChI=1S/C16H17NO2S/c1-3-19-16(18)14-10-11-8-9-17(2)13-7-5-4-6-12(13)15(11)20-14/h4-7,10H,3,8-9H2,1-2H3
InChIKeyWZDREJCGJMTJKW-UHFFFAOYSA-N
XLogP3.58
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 6-(4-amino-2-fluorobenzoyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylate
CID 121276376
ethyl 8-amino-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
CID 23117358
ethyl 4H-thieno[3,2-c]thiochromene-2-carboxylate
CID 141352577
ethane;ethyl 4H-thieno[3,2-c]thiochromene-2-carboxylate
CID 166137482
12-ethoxycarbonyl-3,13-dithia-7-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-7-carboxylic acid
CID 138489615
ethyl 10-(1-methylpiperidin-4-ylidene)-4H-thieno[3,2-c][1]benzoxepine-2-carboxylate;hydrochloride
CID 71256074
[2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
CID 16512709
ethyl 6-[4-[(2-chloro-5,6,7,8-tetrahydroquinoline-3-carbonyl)amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylate
CID 121276451
ethyl 3-thia-9,12-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxylate
CID 137384386
ethyl 4-[2-(7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carbonyl)oxyacetyl]piperazine-1-carboxylate
CID 17421979
[2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
CID 7619914
[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
CID 7620005

Frequently Asked Questions

What is the IUPAC name of ethyl 6-methyl-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylate?
The IUPAC name of ethyl 6-methyl-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylate (CID 130248446) is ethyl 6-methyl-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylate.
What is the SMILES notation for ethyl 6-methyl-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylate?
The canonical SMILES for ethyl 6-methyl-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylate is CCOC(=O)c1cc2c(s1)-c1ccccc1N(C)CC2.
What is the InChIKey of ethyl 6-methyl-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylate?
The InChIKey is WZDREJCGJMTJKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2S/c1-3-19-16(18)14-10-11-8-9-17(2)13-7-5-4-6-12(13)15(11)20-14/h4-7,10H,3,8-9H2,1-2H3.
What are the key properties of ethyl 6-methyl-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylate?
ethyl 6-methyl-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylate has a molecular weight of 287.38 g/mol, XLogP of 3.58, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-methyl-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylate is sourced from PubChem (CID 130248446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).