3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-morpholin-4-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]thieno[2,3-d]imidazole-5-carboxamide

C39H47N13O6S — CID 164517085

IUPAC3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-morpholin-4-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]thieno[2,3-d]imidazole-5-carboxamide
SMILESCCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)sc2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OCCCN3CCOCC3)c21
InChIInChI=1S/C39H47N13O6S/c1-5-51-28(18-23(3)46-51)35(55)44-38-42-26-20-25(33(40)53)21-30(58-15-9-10-48-13-16-57-17-14-48)32(26)49(38)11-7-8-12-50-37-27(22-31(59-37)34(41)54)43-39(50)45-36(56)29-19-24(4)47-52(29)6-2/h7-8,18-22H,5-6,9-17H2,1-4H3,(H2,40,53)(H2,41,54)(H,42,44,55)(H,43,45,56)/b8-7+
InChIKeyWSBLZPMDRDWBNZ-BQYQJAHWSA-N
MW825.96 g/mol
LogP3.56
Rot. Bonds17

About 3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-morpholin-4-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]thieno[2,3-d]imidazole-5-carboxamide

3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-morpholin-4-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]thieno[2,3-d]imidazole-5-carboxamide (PubChem CID 164517085) has the molecular formula C39H47N13O6S and a molecular weight of 825.96 g/mol. Its IUPAC name is 3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-morpholin-4-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]thieno[2,3-d]imidazole-5-carboxamide.

Molecular Properties

Compound Name3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-morpholin-4-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]thieno[2,3-d]imidazole-5-carboxamide
PubChem CID164517085
Molecular FormulaC39H47N13O6S
Molecular Weight825.96 g/mol
Exact Mass825.35
IUPAC Name3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-morpholin-4-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]thieno[2,3-d]imidazole-5-carboxamide
SMILESCCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)sc2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OCCCN3CCOCC3)c21
InChIInChI=1S/C39H47N13O6S/c1-5-51-28(18-23(3)46-51)35(55)44-38-42-26-20-25(33(40)53)21-30(58-15-9-10-48-13-16-57-17-14-48)32(26)49(38)11-7-8-12-50-37-27(22-31(59-37)34(41)54)43-39(50)45-36(56)29-19-24(4)47-52(29)6-2/h7-8,18-22H,5-6,9-17H2,1-4H3,(H2,40,53)(H2,41,54)(H,42,44,55)(H,43,45,56)/b8-7+
InChIKeyWSBLZPMDRDWBNZ-BQYQJAHWSA-N
XLogP3.56
TPSA237.36 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds17
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500825.96
LogP ≤ 53.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-morpholin-4-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]thieno[2,3-d]imidazole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-morpholin-4-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]thieno[2,3-d]imidazole-5-carboxamide?
The IUPAC name of 3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-morpholin-4-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]thieno[2,3-d]imidazole-5-carboxamide (CID 164517085) is 3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-morpholin-4-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]thieno[2,3-d]imidazole-5-carboxamide.
What is the SMILES notation for 3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-morpholin-4-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]thieno[2,3-d]imidazole-5-carboxamide?
The canonical SMILES for 3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-morpholin-4-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]thieno[2,3-d]imidazole-5-carboxamide is CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)sc2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OCCCN3CCOCC3)c21.
What is the InChIKey of 3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-morpholin-4-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]thieno[2,3-d]imidazole-5-carboxamide?
The InChIKey is WSBLZPMDRDWBNZ-BQYQJAHWSA-N. The full InChI is InChI=1S/C39H47N13O6S/c1-5-51-28(18-23(3)46-51)35(55)44-38-42-26-20-25(33(40)53)21-30(58-15-9-10-48-13-16-57-17-14-48)32(26)49(38)11-7-8-12-50-37-27(22-31(59-37)34(41)54)43-39(50)45-36(56)29-19-24(4)47-52(29)6-2/h7-8,18-22H,5-6,9-17H2,1-4H3,(H2,40,53)(H2,41,54)(H,42,44,55)(H,43,45,56)/b8-7+.
What are the key properties of 3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-morpholin-4-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]thieno[2,3-d]imidazole-5-carboxamide?
3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-morpholin-4-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]thieno[2,3-d]imidazole-5-carboxamide has a molecular weight of 825.96 g/mol, XLogP of 3.56, 17 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-morpholin-4-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]thieno[2,3-d]imidazole-5-carboxamide is sourced from PubChem (CID 164517085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).