3-[[4-[2-[2-[(1Z,3E)-1-amino-4-[(2-methoxyethylamino)methyl]hexa-1,3,5-trienyl]thieno[3,2-b]pyridin-7-yl]ethyl]-3-fluorophenyl]carbamoylamino]benzoic acid

C33H34FN5O4S — CID 89148944

IUPAC3-[[4-[2-[2-[(1Z,3E)-1-amino-4-[(2-methoxyethylamino)methyl]hexa-1,3,5-trienyl]thieno[3,2-b]pyridin-7-yl]ethyl]-3-fluorophenyl]carbamoylamino]benzoic acid
SMILESC=C/C(=C\C=C(/N)c1cc2nccc(CCc3ccc(NC(=O)Nc4cccc(C(=O)O)c4)cc3F)c2s1)CNCCOC
InChIInChI=1S/C33H34FN5O4S/c1-3-21(20-36-15-16-43-2)7-12-28(35)30-19-29-31(44-30)23(13-14-37-29)9-8-22-10-11-26(18-27(22)34)39-33(42)38-25-6-4-5-24(17-25)32(40)41/h3-7,10-14,17-19,36H,1,8-9,15-16,20,35H2,2H3,(H,40,41)(H2,38,39,42)/b21-7+,28-12-
InChIKeyTZEYXUAASGLVRB-LCXZYELJSA-N
MW615.73 g/mol
LogP6.21
Rot. Bonds14

About 3-[[4-[2-[2-[(1Z,3E)-1-amino-4-[(2-methoxyethylamino)methyl]hexa-1,3,5-trienyl]thieno[3,2-b]pyridin-7-yl]ethyl]-3-fluorophenyl]carbamoylamino]benzoic acid

3-[[4-[2-[2-[(1Z,3E)-1-amino-4-[(2-methoxyethylamino)methyl]hexa-1,3,5-trienyl]thieno[3,2-b]pyridin-7-yl]ethyl]-3-fluorophenyl]carbamoylamino]benzoic acid (PubChem CID 89148944) has the molecular formula C33H34FN5O4S and a molecular weight of 615.73 g/mol. Its IUPAC name is 3-[[4-[2-[2-[(1Z,3E)-1-amino-4-[(2-methoxyethylamino)methyl]hexa-1,3,5-trienyl]thieno[3,2-b]pyridin-7-yl]ethyl]-3-fluorophenyl]carbamoylamino]benzoic acid.

Molecular Properties

Compound Name3-[[4-[2-[2-[(1Z,3E)-1-amino-4-[(2-methoxyethylamino)methyl]hexa-1,3,5-trienyl]thieno[3,2-b]pyridin-7-yl]ethyl]-3-fluorophenyl]carbamoylamino]benzoic acid
PubChem CID89148944
Molecular FormulaC33H34FN5O4S
Molecular Weight615.73 g/mol
Exact Mass615.23
IUPAC Name3-[[4-[2-[2-[(1Z,3E)-1-amino-4-[(2-methoxyethylamino)methyl]hexa-1,3,5-trienyl]thieno[3,2-b]pyridin-7-yl]ethyl]-3-fluorophenyl]carbamoylamino]benzoic acid
SMILESC=C/C(=C\C=C(/N)c1cc2nccc(CCc3ccc(NC(=O)Nc4cccc(C(=O)O)c4)cc3F)c2s1)CNCCOC
InChIInChI=1S/C33H34FN5O4S/c1-3-21(20-36-15-16-43-2)7-12-28(35)30-19-29-31(44-30)23(13-14-37-29)9-8-22-10-11-26(18-27(22)34)39-33(42)38-25-6-4-5-24(17-25)32(40)41/h3-7,10-14,17-19,36H,1,8-9,15-16,20,35H2,2H3,(H,40,41)(H2,38,39,42)/b21-7+,28-12-
InChIKeyTZEYXUAASGLVRB-LCXZYELJSA-N
XLogP6.21
TPSA138.60 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.73
LogP ≤ 56.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[[4-[2-[2-[(1Z,3E)-1-amino-4-[(2-methoxyethylamino)methyl]hexa-1,3,5-trienyl]thieno[3,2-b]pyridin-7-yl]ethyl]-3-fluorophenyl]carbamoylamino]benzoic acid 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-[[4-[2-[2-[(1Z,3E)-1-amino-4-[(2-methoxyethylamino)methyl]hexa-1,3,5-trienyl]thieno[3,2-b]pyridin-7-yl]ethyl]-3-fluorophenyl]carbamoylamino]benzoic acid?
The IUPAC name of 3-[[4-[2-[2-[(1Z,3E)-1-amino-4-[(2-methoxyethylamino)methyl]hexa-1,3,5-trienyl]thieno[3,2-b]pyridin-7-yl]ethyl]-3-fluorophenyl]carbamoylamino]benzoic acid (CID 89148944) is 3-[[4-[2-[2-[(1Z,3E)-1-amino-4-[(2-methoxyethylamino)methyl]hexa-1,3,5-trienyl]thieno[3,2-b]pyridin-7-yl]ethyl]-3-fluorophenyl]carbamoylamino]benzoic acid.
What is the SMILES notation for 3-[[4-[2-[2-[(1Z,3E)-1-amino-4-[(2-methoxyethylamino)methyl]hexa-1,3,5-trienyl]thieno[3,2-b]pyridin-7-yl]ethyl]-3-fluorophenyl]carbamoylamino]benzoic acid?
The canonical SMILES for 3-[[4-[2-[2-[(1Z,3E)-1-amino-4-[(2-methoxyethylamino)methyl]hexa-1,3,5-trienyl]thieno[3,2-b]pyridin-7-yl]ethyl]-3-fluorophenyl]carbamoylamino]benzoic acid is C=C/C(=C\C=C(/N)c1cc2nccc(CCc3ccc(NC(=O)Nc4cccc(C(=O)O)c4)cc3F)c2s1)CNCCOC.
What is the InChIKey of 3-[[4-[2-[2-[(1Z,3E)-1-amino-4-[(2-methoxyethylamino)methyl]hexa-1,3,5-trienyl]thieno[3,2-b]pyridin-7-yl]ethyl]-3-fluorophenyl]carbamoylamino]benzoic acid?
The InChIKey is TZEYXUAASGLVRB-LCXZYELJSA-N. The full InChI is InChI=1S/C33H34FN5O4S/c1-3-21(20-36-15-16-43-2)7-12-28(35)30-19-29-31(44-30)23(13-14-37-29)9-8-22-10-11-26(18-27(22)34)39-33(42)38-25-6-4-5-24(17-25)32(40)41/h3-7,10-14,17-19,36H,1,8-9,15-16,20,35H2,2H3,(H,40,41)(H2,38,39,42)/b21-7+,28-12-.
What are the key properties of 3-[[4-[2-[2-[(1Z,3E)-1-amino-4-[(2-methoxyethylamino)methyl]hexa-1,3,5-trienyl]thieno[3,2-b]pyridin-7-yl]ethyl]-3-fluorophenyl]carbamoylamino]benzoic acid?
3-[[4-[2-[2-[(1Z,3E)-1-amino-4-[(2-methoxyethylamino)methyl]hexa-1,3,5-trienyl]thieno[3,2-b]pyridin-7-yl]ethyl]-3-fluorophenyl]carbamoylamino]benzoic acid has a molecular weight of 615.73 g/mol, XLogP of 6.21, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-[2-[(1Z,3E)-1-amino-4-[(2-methoxyethylamino)methyl]hexa-1,3,5-trienyl]thieno[3,2-b]pyridin-7-yl]ethyl]-3-fluorophenyl]carbamoylamino]benzoic acid is sourced from PubChem (CID 89148944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).