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

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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).