N-(2-ethoxyethyl)-8-[2-oxo-3-[[(11Z)-12-pyridin-2-yl-2-thiatricyclo[11.4.0.03,8]heptadeca-1(17),3(8),4,6,11,13,15-heptaene-6-carbonyl]amino]azepan-1-yl]-6-pyridin-1-ium-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide

C51H47N6O4S2+ — CID 145482824

IUPACN-(2-ethoxyethyl)-8-[2-oxo-3-[[(11Z)-12-pyridin-2-yl-2-thiatricyclo[11.4.0.03,8]heptadeca-1(17),3(8),4,6,11,13,15-heptaene-6-carbonyl]amino]azepan-1-yl]-6-pyridin-1-ium-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCOCCNC(=O)c1ccc2c(c1)N=C(c1cccc[nH+]1)c1cc(N3CCCCC(NC(=O)c4ccc5c(c4)CC/C=C(\c4ccccn4)c4ccccc4S5)C3=O)ccc1S2
InChIInChI=1S/C51H46N6O4S2/c1-2-61-29-27-54-49(58)35-20-23-47-43(31-35)55-48(41-16-6-9-26-53-41)39-32-36(21-24-46(39)63-47)57-28-10-7-17-42(51(57)60)56-50(59)34-19-22-44-33(30-34)12-11-14-37(40-15-5-8-25-52-40)38-13-3-4-18-45(38)62-44/h3-6,8-9,13-16,18-26,30-32,42H,2,7,10-12,17,27-29H2,1H3,(H,54,58)(H,56,59)/p+1/b37-14-
InChIKeyHBWJUTXDMMULJV-ASKSIGGCSA-O
MW872.11 g/mol
LogP9.14
Rot. Bonds10

About N-(2-ethoxyethyl)-8-[2-oxo-3-[[(11Z)-12-pyridin-2-yl-2-thiatricyclo[11.4.0.03,8]heptadeca-1(17),3(8),4,6,11,13,15-heptaene-6-carbonyl]amino]azepan-1-yl]-6-pyridin-1-ium-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide

N-(2-ethoxyethyl)-8-[2-oxo-3-[[(11Z)-12-pyridin-2-yl-2-thiatricyclo[11.4.0.03,8]heptadeca-1(17),3(8),4,6,11,13,15-heptaene-6-carbonyl]amino]azepan-1-yl]-6-pyridin-1-ium-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 145482824) has the molecular formula C51H47N6O4S2+ and a molecular weight of 872.11 g/mol. Its IUPAC name is N-(2-ethoxyethyl)-8-[2-oxo-3-[[(11Z)-12-pyridin-2-yl-2-thiatricyclo[11.4.0.03,8]heptadeca-1(17),3(8),4,6,11,13,15-heptaene-6-carbonyl]amino]azepan-1-yl]-6-pyridin-1-ium-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound NameN-(2-ethoxyethyl)-8-[2-oxo-3-[[(11Z)-12-pyridin-2-yl-2-thiatricyclo[11.4.0.03,8]heptadeca-1(17),3(8),4,6,11,13,15-heptaene-6-carbonyl]amino]azepan-1-yl]-6-pyridin-1-ium-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID145482824
Molecular FormulaC51H47N6O4S2+
Molecular Weight872.11 g/mol
Exact Mass871.31
IUPAC NameN-(2-ethoxyethyl)-8-[2-oxo-3-[[(11Z)-12-pyridin-2-yl-2-thiatricyclo[11.4.0.03,8]heptadeca-1(17),3(8),4,6,11,13,15-heptaene-6-carbonyl]amino]azepan-1-yl]-6-pyridin-1-ium-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCOCCNC(=O)c1ccc2c(c1)N=C(c1cccc[nH+]1)c1cc(N3CCCCC(NC(=O)c4ccc5c(c4)CC/C=C(\c4ccccn4)c4ccccc4S5)C3=O)ccc1S2
InChIInChI=1S/C51H46N6O4S2/c1-2-61-29-27-54-49(58)35-20-23-47-43(31-35)55-48(41-16-6-9-26-53-41)39-32-36(21-24-46(39)63-47)57-28-10-7-17-42(51(57)60)56-50(59)34-19-22-44-33(30-34)12-11-14-37(40-15-5-8-25-52-40)38-13-3-4-18-45(38)62-44/h3-6,8-9,13-16,18-26,30-32,42H,2,7,10-12,17,27-29H2,1H3,(H,54,58)(H,56,59)/p+1/b37-14-
InChIKeyHBWJUTXDMMULJV-ASKSIGGCSA-O
XLogP9.14
TPSA127.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500872.11
LogP ≤ 59.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-(2-ethoxyethyl)-8-[2-oxo-3-[[(11Z)-12-pyridin-2-yl-2-thiatricyclo[11.4.0.03,8]heptadeca-1(17),3(8),4,6,11,13,15-heptaene-6-carbonyl]amino]azepan-1-yl]-6-pyridin-1-ium-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(2-ethoxyethyl)-8-[2-oxo-3-[[(11Z)-12-pyridin-2-yl-2-thiatricyclo[11.4.0.03,8]heptadeca-1(17),3(8),4,6,11,13,15-heptaene-6-carbonyl]amino]azepan-1-yl]-6-pyridin-1-ium-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of N-(2-ethoxyethyl)-8-[2-oxo-3-[[(11Z)-12-pyridin-2-yl-2-thiatricyclo[11.4.0.03,8]heptadeca-1(17),3(8),4,6,11,13,15-heptaene-6-carbonyl]amino]azepan-1-yl]-6-pyridin-1-ium-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide (CID 145482824) is N-(2-ethoxyethyl)-8-[2-oxo-3-[[(11Z)-12-pyridin-2-yl-2-thiatricyclo[11.4.0.03,8]heptadeca-1(17),3(8),4,6,11,13,15-heptaene-6-carbonyl]amino]azepan-1-yl]-6-pyridin-1-ium-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for N-(2-ethoxyethyl)-8-[2-oxo-3-[[(11Z)-12-pyridin-2-yl-2-thiatricyclo[11.4.0.03,8]heptadeca-1(17),3(8),4,6,11,13,15-heptaene-6-carbonyl]amino]azepan-1-yl]-6-pyridin-1-ium-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for N-(2-ethoxyethyl)-8-[2-oxo-3-[[(11Z)-12-pyridin-2-yl-2-thiatricyclo[11.4.0.03,8]heptadeca-1(17),3(8),4,6,11,13,15-heptaene-6-carbonyl]amino]azepan-1-yl]-6-pyridin-1-ium-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide is CCOCCNC(=O)c1ccc2c(c1)N=C(c1cccc[nH+]1)c1cc(N3CCCCC(NC(=O)c4ccc5c(c4)CC/C=C(\c4ccccn4)c4ccccc4S5)C3=O)ccc1S2.
What is the InChIKey of N-(2-ethoxyethyl)-8-[2-oxo-3-[[(11Z)-12-pyridin-2-yl-2-thiatricyclo[11.4.0.03,8]heptadeca-1(17),3(8),4,6,11,13,15-heptaene-6-carbonyl]amino]azepan-1-yl]-6-pyridin-1-ium-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is HBWJUTXDMMULJV-ASKSIGGCSA-O. The full InChI is InChI=1S/C51H46N6O4S2/c1-2-61-29-27-54-49(58)35-20-23-47-43(31-35)55-48(41-16-6-9-26-53-41)39-32-36(21-24-46(39)63-47)57-28-10-7-17-42(51(57)60)56-50(59)34-19-22-44-33(30-34)12-11-14-37(40-15-5-8-25-52-40)38-13-3-4-18-45(38)62-44/h3-6,8-9,13-16,18-26,30-32,42H,2,7,10-12,17,27-29H2,1H3,(H,54,58)(H,56,59)/p+1/b37-14-.
What are the key properties of N-(2-ethoxyethyl)-8-[2-oxo-3-[[(11Z)-12-pyridin-2-yl-2-thiatricyclo[11.4.0.03,8]heptadeca-1(17),3(8),4,6,11,13,15-heptaene-6-carbonyl]amino]azepan-1-yl]-6-pyridin-1-ium-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide?
N-(2-ethoxyethyl)-8-[2-oxo-3-[[(11Z)-12-pyridin-2-yl-2-thiatricyclo[11.4.0.03,8]heptadeca-1(17),3(8),4,6,11,13,15-heptaene-6-carbonyl]amino]azepan-1-yl]-6-pyridin-1-ium-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 872.11 g/mol, XLogP of 9.14, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethoxyethyl)-8-[2-oxo-3-[[(11Z)-12-pyridin-2-yl-2-thiatricyclo[11.4.0.03,8]heptadeca-1(17),3(8),4,6,11,13,15-heptaene-6-carbonyl]amino]azepan-1-yl]-6-pyridin-1-ium-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 145482824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).