2-[[4-[(4-pyrazol-1-ylphenyl)methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid

C25H24N4O3S — CID 163282171

IUPAC2-[[4-[(4-pyrazol-1-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(-n4cccn4)cc3)c12
InChIInChI=1S/C25H24N4O3S/c30-23(27-18-12-25(13-18)10-17(11-25)24(31)32)20-15-33-21-6-9-28(22(20)21)14-16-2-4-19(5-3-16)29-8-1-7-26-29/h1-9,15,17-18H,10-14H2,(H,27,30)(H,31,32)
InChIKeyOFXJQWZRCWNOLO-UHFFFAOYSA-N
MW460.56 g/mol
LogP4.31
Rot. Bonds6

About 2-[[4-[(4-pyrazol-1-ylphenyl)methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid

2-[[4-[(4-pyrazol-1-ylphenyl)methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid (PubChem CID 163282171) has the molecular formula C25H24N4O3S and a molecular weight of 460.56 g/mol. Its IUPAC name is 2-[[4-[(4-pyrazol-1-ylphenyl)methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[(4-pyrazol-1-ylphenyl)methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
PubChem CID163282171
Molecular FormulaC25H24N4O3S
Molecular Weight460.56 g/mol
Exact Mass460.16
IUPAC Name2-[[4-[(4-pyrazol-1-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(-n4cccn4)cc3)c12
InChIInChI=1S/C25H24N4O3S/c30-23(27-18-12-25(13-18)10-17(11-25)24(31)32)20-15-33-21-6-9-28(22(20)21)14-16-2-4-19(5-3-16)29-8-1-7-26-29/h1-9,15,17-18H,10-14H2,(H,27,30)(H,31,32)
InChIKeyOFXJQWZRCWNOLO-UHFFFAOYSA-N
XLogP4.31
TPSA89.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(4-pyrazol-1-ylphenyl)methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid?
The IUPAC name of 2-[[4-[(4-pyrazol-1-ylphenyl)methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid (CID 163282171) is 2-[[4-[(4-pyrazol-1-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-pyrazol-1-ylphenyl)methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid?
The canonical SMILES for 2-[[4-[(4-pyrazol-1-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(-n4cccn4)cc3)c12.
What is the InChIKey of 2-[[4-[(4-pyrazol-1-ylphenyl)methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid?
The InChIKey is OFXJQWZRCWNOLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O3S/c30-23(27-18-12-25(13-18)10-17(11-25)24(31)32)20-15-33-21-6-9-28(22(20)21)14-16-2-4-19(5-3-16)29-8-1-7-26-29/h1-9,15,17-18H,10-14H2,(H,27,30)(H,31,32).
What are the key properties of 2-[[4-[(4-pyrazol-1-ylphenyl)methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid?
2-[[4-[(4-pyrazol-1-ylphenyl)methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid has a molecular weight of 460.56 g/mol, XLogP of 4.31, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(4-pyrazol-1-ylphenyl)methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid is sourced from PubChem (CID 163282171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).