ethyl 7,8-dimethoxy-6-phenylsulfanyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate

C21H25NO4S — CID 12789223

IUPACethyl 7,8-dimethoxy-6-phenylsulfanyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
SMILESCCOC(=O)N1CCc2cc(OC)c(OC)c(Sc3ccccc3)c2CC1
InChIInChI=1S/C21H25NO4S/c1-4-26-21(23)22-12-10-15-14-18(24-2)19(25-3)20(17(15)11-13-22)27-16-8-6-5-7-9-16/h5-9,14H,4,10-13H2,1-3H3
InChIKeyZJBHALWFFXFXBY-UHFFFAOYSA-N
MW387.50 g/mol
LogP4.41
Rot. Bonds5

About ethyl 7,8-dimethoxy-6-phenylsulfanyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate

ethyl 7,8-dimethoxy-6-phenylsulfanyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate (PubChem CID 12789223) has the molecular formula C21H25NO4S and a molecular weight of 387.50 g/mol. Its IUPAC name is ethyl 7,8-dimethoxy-6-phenylsulfanyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate.

Molecular Properties

Compound Nameethyl 7,8-dimethoxy-6-phenylsulfanyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
PubChem CID12789223
Molecular FormulaC21H25NO4S
Molecular Weight387.50 g/mol
Exact Mass387.15
IUPAC Nameethyl 7,8-dimethoxy-6-phenylsulfanyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
SMILESCCOC(=O)N1CCc2cc(OC)c(OC)c(Sc3ccccc3)c2CC1
InChIInChI=1S/C21H25NO4S/c1-4-26-21(23)22-12-10-15-14-18(24-2)19(25-3)20(17(15)11-13-22)27-16-8-6-5-7-9-16/h5-9,14H,4,10-13H2,1-3H3
InChIKeyZJBHALWFFXFXBY-UHFFFAOYSA-N
XLogP4.41
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.50
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 7,8-dimethoxy-6-phenylsulfanyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate with MolForge

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Related Compounds

ethyl 8-methoxy-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxylate
CID 66592540
ethyl 6-(aminomethyl)-5,8-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 83956458
ethyl 4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]piperazine-1-carboxylate
CID 8544646
ethyl 4-benzoylpiperazine-1-carboxylate
CID 3273572
ethyl 7-amino-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 58494878
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-phenylmethanone
CID 780505
ethyl 4-[2-(2-methoxyphenyl)acetyl]piperazine-1-carboxylate
CID 694651
ethyl 4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-4-ium-1-carboxylate
CID 7444750
6-methoxy-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
CID 146564820
3-ethoxycarbonyl-1,2,4,5-tetrahydroazepino[4,5-b]quinoline-11-carboxylic acid
CID 152744887
ethyl 4-(phenylsulfanylmethyl)piperidine-1-carboxylate
CID 110672480
ethyl 4-[3,4-dimethoxy-5-[(E)-prop-1-enyl]benzoyl]piperazine-1-carboxylate
CID 16573483

Frequently Asked Questions

What is the IUPAC name of ethyl 7,8-dimethoxy-6-phenylsulfanyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?
The IUPAC name of ethyl 7,8-dimethoxy-6-phenylsulfanyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate (CID 12789223) is ethyl 7,8-dimethoxy-6-phenylsulfanyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate.
What is the SMILES notation for ethyl 7,8-dimethoxy-6-phenylsulfanyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?
The canonical SMILES for ethyl 7,8-dimethoxy-6-phenylsulfanyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate is CCOC(=O)N1CCc2cc(OC)c(OC)c(Sc3ccccc3)c2CC1.
What is the InChIKey of ethyl 7,8-dimethoxy-6-phenylsulfanyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?
The InChIKey is ZJBHALWFFXFXBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4S/c1-4-26-21(23)22-12-10-15-14-18(24-2)19(25-3)20(17(15)11-13-22)27-16-8-6-5-7-9-16/h5-9,14H,4,10-13H2,1-3H3.
What are the key properties of ethyl 7,8-dimethoxy-6-phenylsulfanyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?
ethyl 7,8-dimethoxy-6-phenylsulfanyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate has a molecular weight of 387.50 g/mol, XLogP of 4.41, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7,8-dimethoxy-6-phenylsulfanyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate is sourced from PubChem (CID 12789223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).