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

C26H26N4O3S — CID 163282176

IUPAC2-[[4-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
SMILESCn1cc(-c2ccc(Cn3ccc4scc(C(=O)NC5CC6(C5)CC(C(=O)O)C6)c43)cc2)cn1
InChIInChI=1S/C26H26N4O3S/c1-29-14-19(12-27-29)17-4-2-16(3-5-17)13-30-7-6-22-23(30)21(15-34-22)24(31)28-20-10-26(11-20)8-18(9-26)25(32)33/h2-7,12,14-15,18,20H,8-11,13H2,1H3,(H,28,31)(H,32,33)
InChIKeyCXUJZKNBRZUINM-UHFFFAOYSA-N
MW474.59 g/mol
LogP4.52
Rot. Bonds6

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

2-[[4-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid (PubChem CID 163282176) has the molecular formula C26H26N4O3S and a molecular weight of 474.59 g/mol. Its IUPAC name is 2-[[4-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
PubChem CID163282176
Molecular FormulaC26H26N4O3S
Molecular Weight474.59 g/mol
Exact Mass474.17
IUPAC Name2-[[4-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
SMILESCn1cc(-c2ccc(Cn3ccc4scc(C(=O)NC5CC6(C5)CC(C(=O)O)C6)c43)cc2)cn1
InChIInChI=1S/C26H26N4O3S/c1-29-14-19(12-27-29)17-4-2-16(3-5-17)13-30-7-6-22-23(30)21(15-34-22)24(31)28-20-10-26(11-20)8-18(9-26)25(32)33/h2-7,12,14-15,18,20H,8-11,13H2,1H3,(H,28,31)(H,32,33)
InChIKeyCXUJZKNBRZUINM-UHFFFAOYSA-N
XLogP4.52
TPSA89.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.59
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[4-[[4-(1-methylpyrazol-4-yl)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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid?
The IUPAC name of 2-[[4-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid (CID 163282176) is 2-[[4-[[4-(1-methylpyrazol-4-yl)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-(1-methylpyrazol-4-yl)phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid?
The canonical SMILES for 2-[[4-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid is Cn1cc(-c2ccc(Cn3ccc4scc(C(=O)NC5CC6(C5)CC(C(=O)O)C6)c43)cc2)cn1.
What is the InChIKey of 2-[[4-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid?
The InChIKey is CXUJZKNBRZUINM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O3S/c1-29-14-19(12-27-29)17-4-2-16(3-5-17)13-30-7-6-22-23(30)21(15-34-22)24(31)28-20-10-26(11-20)8-18(9-26)25(32)33/h2-7,12,14-15,18,20H,8-11,13H2,1H3,(H,28,31)(H,32,33).
What are the key properties of 2-[[4-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid?
2-[[4-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid has a molecular weight of 474.59 g/mol, XLogP of 4.52, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid is sourced from PubChem (CID 163282176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).