ethyl 2-[[(6-ethyl-5-morpholin-4-yl-3-thiophen-3-yl-2,7-dihydro-1H-imidazo[4,5-b]azepin-8-yl)amino]methyl]-1H-benzimidazole-4-carboxylate

C28H33N7O3S — CID 123210997

IUPACethyl 2-[[(6-ethyl-5-morpholin-4-yl-3-thiophen-3-yl-2,7-dihydro-1H-imidazo[4,5-b]azepin-8-yl)amino]methyl]-1H-benzimidazole-4-carboxylate
SMILESCCOC(=O)c1cccc2[nH]c(CNC3=C4NCN(c5ccsc5)C4=NC(N4CCOCC4)=C(CC)C3)nc12
InChIInChI=1S/C28H33N7O3S/c1-3-18-14-22(29-15-23-31-21-7-5-6-20(24(21)32-23)28(36)38-4-2)25-27(33-26(18)34-9-11-37-12-10-34)35(17-30-25)19-8-13-39-16-19/h5-8,13,16,29-30H,3-4,9-12,14-15,17H2,1-2H3,(H,31,32)
InChIKeyBQFRJQQDIDTKCT-UHFFFAOYSA-N
MW547.69 g/mol
LogP3.93
Rot. Bonds8

About ethyl 2-[[(6-ethyl-5-morpholin-4-yl-3-thiophen-3-yl-2,7-dihydro-1H-imidazo[4,5-b]azepin-8-yl)amino]methyl]-1H-benzimidazole-4-carboxylate

ethyl 2-[[(6-ethyl-5-morpholin-4-yl-3-thiophen-3-yl-2,7-dihydro-1H-imidazo[4,5-b]azepin-8-yl)amino]methyl]-1H-benzimidazole-4-carboxylate (PubChem CID 123210997) has the molecular formula C28H33N7O3S and a molecular weight of 547.69 g/mol. Its IUPAC name is ethyl 2-[[(6-ethyl-5-morpholin-4-yl-3-thiophen-3-yl-2,7-dihydro-1H-imidazo[4,5-b]azepin-8-yl)amino]methyl]-1H-benzimidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[(6-ethyl-5-morpholin-4-yl-3-thiophen-3-yl-2,7-dihydro-1H-imidazo[4,5-b]azepin-8-yl)amino]methyl]-1H-benzimidazole-4-carboxylate
PubChem CID123210997
Molecular FormulaC28H33N7O3S
Molecular Weight547.69 g/mol
Exact Mass547.24
IUPAC Nameethyl 2-[[(6-ethyl-5-morpholin-4-yl-3-thiophen-3-yl-2,7-dihydro-1H-imidazo[4,5-b]azepin-8-yl)amino]methyl]-1H-benzimidazole-4-carboxylate
SMILESCCOC(=O)c1cccc2[nH]c(CNC3=C4NCN(c5ccsc5)C4=NC(N4CCOCC4)=C(CC)C3)nc12
InChIInChI=1S/C28H33N7O3S/c1-3-18-14-22(29-15-23-31-21-7-5-6-20(24(21)32-23)28(36)38-4-2)25-27(33-26(18)34-9-11-37-12-10-34)35(17-30-25)19-8-13-39-16-19/h5-8,13,16,29-30H,3-4,9-12,14-15,17H2,1-2H3,(H,31,32)
InChIKeyBQFRJQQDIDTKCT-UHFFFAOYSA-N
XLogP3.93
TPSA107.11 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.69
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze ethyl 2-[[(6-ethyl-5-morpholin-4-yl-3-thiophen-3-yl-2,7-dihydro-1H-imidazo[4,5-b]azepin-8-yl)amino]methyl]-1H-benzimidazole-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[5-[(1-benzylpiperidin-4-yl)carbamoyl]thiophen-2-yl]-3H-benzimidazole-5-carboxylate
CID 44534658
ethyl 2-[5-[(1-benzylpiperidin-4-yl)carbamoyl]thiophen-2-yl]-3H-benzimidazole-5-carboxylate
CID 44534881
ethyl 2-[4-(3-aminopyrrolidin-1-yl)phenyl]-1H-benzimidazole-4-carboxylate
CID 49830558
ethyl 2-[[(2-morpholin-4-yl-9-thiophen-3-ylpurin-6-yl)amino]methyl]-1H-benzimidazole-4-carboxylate
CID 45100427
2-(2-thienyl)-1H-benzimidazole-4-carboxylic acid
CID 16740773
ethyl 2-(1H-benzimidazol-2-ylmethylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 145987753
Methyl 7-fluoro-2-(thiophen-2-yl)-1H-benzo[d]imidazole-4-carboxylate
CID 58381405
Methyl 6-fluoro-1-methyl-2-[7-(2-methylpropyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]benzimidazole-4-carboxylate
CID 141466115
Methyl 1-ethyl-6-fluoro-2-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)benzimidazole-4-carboxylate
CID 141466117
methyl 6-fluoro-2-(7-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-1H-benzimidazole-4-carboxylate
CID 141466118
methyl 2-(7-cyclopropyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-6-fluoro-1H-benzimidazole-4-carboxylate
CID 141466119
tert-butyl 2-(6-fluoro-4-methoxycarbonyl-1H-benzimidazol-2-yl)-5-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 141466121

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(6-ethyl-5-morpholin-4-yl-3-thiophen-3-yl-2,7-dihydro-1H-imidazo[4,5-b]azepin-8-yl)amino]methyl]-1H-benzimidazole-4-carboxylate?
The IUPAC name of ethyl 2-[[(6-ethyl-5-morpholin-4-yl-3-thiophen-3-yl-2,7-dihydro-1H-imidazo[4,5-b]azepin-8-yl)amino]methyl]-1H-benzimidazole-4-carboxylate (CID 123210997) is ethyl 2-[[(6-ethyl-5-morpholin-4-yl-3-thiophen-3-yl-2,7-dihydro-1H-imidazo[4,5-b]azepin-8-yl)amino]methyl]-1H-benzimidazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[[(6-ethyl-5-morpholin-4-yl-3-thiophen-3-yl-2,7-dihydro-1H-imidazo[4,5-b]azepin-8-yl)amino]methyl]-1H-benzimidazole-4-carboxylate?
The canonical SMILES for ethyl 2-[[(6-ethyl-5-morpholin-4-yl-3-thiophen-3-yl-2,7-dihydro-1H-imidazo[4,5-b]azepin-8-yl)amino]methyl]-1H-benzimidazole-4-carboxylate is CCOC(=O)c1cccc2[nH]c(CNC3=C4NCN(c5ccsc5)C4=NC(N4CCOCC4)=C(CC)C3)nc12.
What is the InChIKey of ethyl 2-[[(6-ethyl-5-morpholin-4-yl-3-thiophen-3-yl-2,7-dihydro-1H-imidazo[4,5-b]azepin-8-yl)amino]methyl]-1H-benzimidazole-4-carboxylate?
The InChIKey is BQFRJQQDIDTKCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N7O3S/c1-3-18-14-22(29-15-23-31-21-7-5-6-20(24(21)32-23)28(36)38-4-2)25-27(33-26(18)34-9-11-37-12-10-34)35(17-30-25)19-8-13-39-16-19/h5-8,13,16,29-30H,3-4,9-12,14-15,17H2,1-2H3,(H,31,32).
What are the key properties of ethyl 2-[[(6-ethyl-5-morpholin-4-yl-3-thiophen-3-yl-2,7-dihydro-1H-imidazo[4,5-b]azepin-8-yl)amino]methyl]-1H-benzimidazole-4-carboxylate?
ethyl 2-[[(6-ethyl-5-morpholin-4-yl-3-thiophen-3-yl-2,7-dihydro-1H-imidazo[4,5-b]azepin-8-yl)amino]methyl]-1H-benzimidazole-4-carboxylate has a molecular weight of 547.69 g/mol, XLogP of 3.93, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(6-ethyl-5-morpholin-4-yl-3-thiophen-3-yl-2,7-dihydro-1H-imidazo[4,5-b]azepin-8-yl)amino]methyl]-1H-benzimidazole-4-carboxylate is sourced from PubChem (CID 123210997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).