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

C27H25N3O3S — CID 163282164

IUPAC2-[[4-[(4-pyridin-2-ylphenyl)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(-c4ccccn4)cc3)c12
InChIInChI=1S/C27H25N3O3S/c31-25(29-20-13-27(14-20)11-19(12-27)26(32)33)21-16-34-23-8-10-30(24(21)23)15-17-4-6-18(7-5-17)22-3-1-2-9-28-22/h1-10,16,19-20H,11-15H2,(H,29,31)(H,32,33)
InChIKeyYJLXWVLMZAZOFN-UHFFFAOYSA-N
MW471.58 g/mol
LogP5.19
Rot. Bonds6

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

2-[[4-[(4-pyridin-2-ylphenyl)methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid (PubChem CID 163282164) has the molecular formula C27H25N3O3S and a molecular weight of 471.58 g/mol. Its IUPAC name is 2-[[4-[(4-pyridin-2-ylphenyl)methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[(4-pyridin-2-ylphenyl)methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
PubChem CID163282164
Molecular FormulaC27H25N3O3S
Molecular Weight471.58 g/mol
Exact Mass471.16
IUPAC Name2-[[4-[(4-pyridin-2-ylphenyl)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(-c4ccccn4)cc3)c12
InChIInChI=1S/C27H25N3O3S/c31-25(29-20-13-27(14-20)11-19(12-27)26(32)33)21-16-34-23-8-10-30(24(21)23)15-17-4-6-18(7-5-17)22-3-1-2-9-28-22/h1-10,16,19-20H,11-15H2,(H,29,31)(H,32,33)
InChIKeyYJLXWVLMZAZOFN-UHFFFAOYSA-N
XLogP5.19
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.58
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(4-pyridin-2-ylphenyl)methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid?
The IUPAC name of 2-[[4-[(4-pyridin-2-ylphenyl)methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid (CID 163282164) is 2-[[4-[(4-pyridin-2-ylphenyl)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-pyridin-2-ylphenyl)methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid?
The canonical SMILES for 2-[[4-[(4-pyridin-2-ylphenyl)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(-c4ccccn4)cc3)c12.
What is the InChIKey of 2-[[4-[(4-pyridin-2-ylphenyl)methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid?
The InChIKey is YJLXWVLMZAZOFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O3S/c31-25(29-20-13-27(14-20)11-19(12-27)26(32)33)21-16-34-23-8-10-30(24(21)23)15-17-4-6-18(7-5-17)22-3-1-2-9-28-22/h1-10,16,19-20H,11-15H2,(H,29,31)(H,32,33).
What are the key properties of 2-[[4-[(4-pyridin-2-ylphenyl)methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid?
2-[[4-[(4-pyridin-2-ylphenyl)methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid has a molecular weight of 471.58 g/mol, XLogP of 5.19, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(4-pyridin-2-ylphenyl)methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid is sourced from PubChem (CID 163282164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).