2-[[2,5-dimethyl-4-(4-pyridin-4-ylbenzoyl)thiophene-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid

C27H26N2O4S — CID 176755369

IUPAC2-[[2,5-dimethyl-4-(4-pyridin-4-ylbenzoyl)thiophene-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
SMILESCc1sc(C)c(C(=O)c2ccc(-c3ccncc3)cc2)c1C(=O)NC1CC2(C1)CC(C(=O)O)C2
InChIInChI=1S/C27H26N2O4S/c1-15-22(24(30)19-5-3-17(4-6-19)18-7-9-28-10-8-18)23(16(2)34-15)25(31)29-21-13-27(14-21)11-20(12-27)26(32)33/h3-10,20-21H,11-14H2,1-2H3,(H,29,31)(H,32,33)
InChIKeyNNWPNIUEJVHIJY-UHFFFAOYSA-N
MW474.58 g/mol
LogP5.03
Rot. Bonds6

About 2-[[2,5-dimethyl-4-(4-pyridin-4-ylbenzoyl)thiophene-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid

2-[[2,5-dimethyl-4-(4-pyridin-4-ylbenzoyl)thiophene-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid (PubChem CID 176755369) has the molecular formula C27H26N2O4S and a molecular weight of 474.58 g/mol. Its IUPAC name is 2-[[2,5-dimethyl-4-(4-pyridin-4-ylbenzoyl)thiophene-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid.

Molecular Properties

Compound Name2-[[2,5-dimethyl-4-(4-pyridin-4-ylbenzoyl)thiophene-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
PubChem CID176755369
Molecular FormulaC27H26N2O4S
Molecular Weight474.58 g/mol
Exact Mass474.16
IUPAC Name2-[[2,5-dimethyl-4-(4-pyridin-4-ylbenzoyl)thiophene-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
SMILESCc1sc(C)c(C(=O)c2ccc(-c3ccncc3)cc2)c1C(=O)NC1CC2(C1)CC(C(=O)O)C2
InChIInChI=1S/C27H26N2O4S/c1-15-22(24(30)19-5-3-17(4-6-19)18-7-9-28-10-8-18)23(16(2)34-15)25(31)29-21-13-27(14-21)11-20(12-27)26(32)33/h3-10,20-21H,11-14H2,1-2H3,(H,29,31)(H,32,33)
InChIKeyNNWPNIUEJVHIJY-UHFFFAOYSA-N
XLogP5.03
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.58
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[2,5-dimethyl-4-(4-pyridin-4-ylbenzoyl)thiophene-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid?
The IUPAC name of 2-[[2,5-dimethyl-4-(4-pyridin-4-ylbenzoyl)thiophene-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid (CID 176755369) is 2-[[2,5-dimethyl-4-(4-pyridin-4-ylbenzoyl)thiophene-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid.
What is the SMILES notation for 2-[[2,5-dimethyl-4-(4-pyridin-4-ylbenzoyl)thiophene-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid?
The canonical SMILES for 2-[[2,5-dimethyl-4-(4-pyridin-4-ylbenzoyl)thiophene-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid is Cc1sc(C)c(C(=O)c2ccc(-c3ccncc3)cc2)c1C(=O)NC1CC2(C1)CC(C(=O)O)C2.
What is the InChIKey of 2-[[2,5-dimethyl-4-(4-pyridin-4-ylbenzoyl)thiophene-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid?
The InChIKey is NNWPNIUEJVHIJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O4S/c1-15-22(24(30)19-5-3-17(4-6-19)18-7-9-28-10-8-18)23(16(2)34-15)25(31)29-21-13-27(14-21)11-20(12-27)26(32)33/h3-10,20-21H,11-14H2,1-2H3,(H,29,31)(H,32,33).
What are the key properties of 2-[[2,5-dimethyl-4-(4-pyridin-4-ylbenzoyl)thiophene-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid?
2-[[2,5-dimethyl-4-(4-pyridin-4-ylbenzoyl)thiophene-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid has a molecular weight of 474.58 g/mol, XLogP of 5.03, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,5-dimethyl-4-(4-pyridin-4-ylbenzoyl)thiophene-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid is sourced from PubChem (CID 176755369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).