2-[[(3E)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-methylamino]ethanol;oxalic acid

C22H25NO5S — CID 145453195

IUPAC2-[[(3E)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-methylamino]ethanol;oxalic acid
SMILESCN(CCO)CC/C=C1\c2ccccc2CSc2ccccc21.O=C(O)C(=O)O
InChIInChI=1S/C20H23NOS.C2H2O4/c1-21(13-14-22)12-6-10-18-17-8-3-2-7-16(17)15-23-20-11-5-4-9-19(18)20;3-1(4)2(5)6/h2-5,7-11,22H,6,12-15H2,1H3;(H,3,4)(H,5,6)/b18-10+;
InChIKeyRQZQVVCPDIDZKV-DYMYMWKRSA-N
MW415.51 g/mol
LogP3.19
Rot. Bonds5

About 2-[[(3E)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-methylamino]ethanol;oxalic acid

2-[[(3E)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-methylamino]ethanol;oxalic acid (PubChem CID 145453195) has the molecular formula C22H25NO5S and a molecular weight of 415.51 g/mol. Its IUPAC name is 2-[[(3E)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-methylamino]ethanol;oxalic acid.

Molecular Properties

Compound Name2-[[(3E)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-methylamino]ethanol;oxalic acid
PubChem CID145453195
Molecular FormulaC22H25NO5S
Molecular Weight415.51 g/mol
Exact Mass415.15
IUPAC Name2-[[(3E)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-methylamino]ethanol;oxalic acid
SMILESCN(CCO)CC/C=C1\c2ccccc2CSc2ccccc21.O=C(O)C(=O)O
InChIInChI=1S/C20H23NOS.C2H2O4/c1-21(13-14-22)12-6-10-18-17-8-3-2-7-16(17)15-23-20-11-5-4-9-19(18)20;3-1(4)2(5)6/h2-5,7-11,22H,6,12-15H2,1H3;(H,3,4)(H,5,6)/b18-10+;
InChIKeyRQZQVVCPDIDZKV-DYMYMWKRSA-N
XLogP3.19
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.51
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

11H-Dibenzo(b,e)(1,4)dithiepin-11-propanamine, N,N-dimethyl-, ethanedioate (1:1)
CID 3067725
Piperazine, 1-(6,11-dihydrodibenzo(b,e)thiepin-11-yl)-4-(2-ethoxyethyl)-, ethanedioate (1:1)
CID 23723899
1-[(3-dibenzo[b,e]thiepin-11(6H)-ylidenepropyl)(methyl)amino]-2-propanol
CID 15945011
2-[4-(3-dibenzo[b,e]thiepin-11(6H)-ylidenepropyl)-1-piperazinyl]ethanol
CID 23723168
3-[(3-dibenzo[b,e]thiepin-11(6H)-ylidenepropyl)(methyl)amino]propyl acetate
CID 23723169
3-[(3-dibenzo[b,e]thiepin-11(6H)-ylidenepropyl)(methyl)amino]-1-propanol
CID 15945629
1-Propylamine, N,N-diethyl-3-phenyl-3-(phenylthio)-, oxalate
CID 3062948
11H-Dibenzo(b,e)(1,4)dithiepin-11-ethanamine, N,N-dimethyl-, ethanedioate (1:1)
CID 3067723
Dibenzo(b,e)thiepin-11-propanamine, 6,11-dihydro-N,N-dimethyl-6-phenyl-, ethanedioate, hydrate (1:1:1)
CID 3078835
Piperazine, 1-(6,11-dihydrodibenzo(b,e)thiepin-11-yl)-4-(2-methoxyethyl)-, ethanedioate (1:1)
CID 24842063
3-[[(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-methylamino]propyl acetate
CID 1716276
3-[[(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-methylamino]propan-1-ol
CID 1716280

Frequently Asked Questions

What is the IUPAC name of 2-[[(3E)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-methylamino]ethanol;oxalic acid?
The IUPAC name of 2-[[(3E)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-methylamino]ethanol;oxalic acid (CID 145453195) is 2-[[(3E)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-methylamino]ethanol;oxalic acid.
What is the SMILES notation for 2-[[(3E)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-methylamino]ethanol;oxalic acid?
The canonical SMILES for 2-[[(3E)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-methylamino]ethanol;oxalic acid is CN(CCO)CC/C=C1\c2ccccc2CSc2ccccc21.O=C(O)C(=O)O.
What is the InChIKey of 2-[[(3E)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-methylamino]ethanol;oxalic acid?
The InChIKey is RQZQVVCPDIDZKV-DYMYMWKRSA-N. The full InChI is InChI=1S/C20H23NOS.C2H2O4/c1-21(13-14-22)12-6-10-18-17-8-3-2-7-16(17)15-23-20-11-5-4-9-19(18)20;3-1(4)2(5)6/h2-5,7-11,22H,6,12-15H2,1H3;(H,3,4)(H,5,6)/b18-10+;.
What are the key properties of 2-[[(3E)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-methylamino]ethanol;oxalic acid?
2-[[(3E)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-methylamino]ethanol;oxalic acid has a molecular weight of 415.51 g/mol, XLogP of 3.19, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3E)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-methylamino]ethanol;oxalic acid is sourced from PubChem (CID 145453195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).