2-[[4-[[4-(3-fluorophenyl)phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid

C28H25FN2O3S — CID 163282186

IUPAC2-[[4-[[4-(3-fluorophenyl)phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
SMILESO=C(NC1CC2(C1)CC(C(=O)O)C2)c1csc2ccn(Cc3ccc(-c4cccc(F)c4)cc3)c12
InChIInChI=1S/C28H25FN2O3S/c29-21-3-1-2-19(10-21)18-6-4-17(5-7-18)15-31-9-8-24-25(31)23(16-35-24)26(32)30-22-13-28(14-22)11-20(12-28)27(33)34/h1-10,16,20,22H,11-15H2,(H,30,32)(H,33,34)
InChIKeyXRDQBAHWCGORET-UHFFFAOYSA-N
MW488.58 g/mol
LogP5.93
Rot. Bonds6

About 2-[[4-[[4-(3-fluorophenyl)phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid

2-[[4-[[4-(3-fluorophenyl)phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid (PubChem CID 163282186) has the molecular formula C28H25FN2O3S and a molecular weight of 488.58 g/mol. Its IUPAC name is 2-[[4-[[4-(3-fluorophenyl)phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[[4-(3-fluorophenyl)phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
PubChem CID163282186
Molecular FormulaC28H25FN2O3S
Molecular Weight488.58 g/mol
Exact Mass488.16
IUPAC Name2-[[4-[[4-(3-fluorophenyl)phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
SMILESO=C(NC1CC2(C1)CC(C(=O)O)C2)c1csc2ccn(Cc3ccc(-c4cccc(F)c4)cc3)c12
InChIInChI=1S/C28H25FN2O3S/c29-21-3-1-2-19(10-21)18-6-4-17(5-7-18)15-31-9-8-24-25(31)23(16-35-24)26(32)30-22-13-28(14-22)11-20(12-28)27(33)34/h1-10,16,20,22H,11-15H2,(H,30,32)(H,33,34)
InChIKeyXRDQBAHWCGORET-UHFFFAOYSA-N
XLogP5.93
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.58
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[4-[[4-(3-fluorophenyl)phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid with MolForge

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

Launch Full Analysis

Related Compounds

methyl 2-[[4-[(4-phenylphenyl)methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate
CID 162734965
2-[[4-[(2-pyrazol-1-ylpyrimidin-5-yl)methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
CID 176755375
ethane;2-[[4-fluoro-1-[(4-phenylphenyl)methyl]indole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
CID 171566811
N-(6-acetylspiro[3.3]heptan-2-yl)-4-[(4-pyridin-2-ylphenyl)methyl]thieno[3,2-b]pyrrole-3-carboxamide
CID 170385142
4-[[4-[(4-pyrimidin-2-ylphenyl)methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 170130288
2-[[4-fluoro-1-[[4-(3-fluoro-5-methoxyphenyl)phenyl]methyl]indole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
CID 139578536
2-[[4-fluoro-1-[[4-(3-fluoro-4-methoxyphenyl)phenyl]methyl]indole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
CID 139578679
N-(6-acetylspiro[3.3]heptan-2-yl)-4-[[5-(3-fluoro-5-methoxyphenyl)-2-pyridinyl]methyl]thieno[3,2-b]pyrrole-3-carboxamide
CID 170385153
2-[[1-[(4-tert-butylphenyl)methyl]-4-fluoroindole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
CID 139578577
4-[[4-fluoro-1-[(4-phenylphenyl)methyl]indole-7-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 146187897
2-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-c]pyridine-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
CID 160685609
6-[[4-fluoro-1-[(4-phenylphenyl)methyl]indole-7-carbonyl]amino]-2-methylspiro[3.3]heptane-2-carboxylic acid
CID 139578538

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[4-(3-fluorophenyl)phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid?
The IUPAC name of 2-[[4-[[4-(3-fluorophenyl)phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid (CID 163282186) is 2-[[4-[[4-(3-fluorophenyl)phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid.
What is the SMILES notation for 2-[[4-[[4-(3-fluorophenyl)phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid?
The canonical SMILES for 2-[[4-[[4-(3-fluorophenyl)phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid is O=C(NC1CC2(C1)CC(C(=O)O)C2)c1csc2ccn(Cc3ccc(-c4cccc(F)c4)cc3)c12.
What is the InChIKey of 2-[[4-[[4-(3-fluorophenyl)phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid?
The InChIKey is XRDQBAHWCGORET-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN2O3S/c29-21-3-1-2-19(10-21)18-6-4-17(5-7-18)15-31-9-8-24-25(31)23(16-35-24)26(32)30-22-13-28(14-22)11-20(12-28)27(33)34/h1-10,16,20,22H,11-15H2,(H,30,32)(H,33,34).
What are the key properties of 2-[[4-[[4-(3-fluorophenyl)phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid?
2-[[4-[[4-(3-fluorophenyl)phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid has a molecular weight of 488.58 g/mol, XLogP of 5.93, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[4-(3-fluorophenyl)phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid is sourced from PubChem (CID 163282186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).