4-[[4-[(4-pyrimidin-2-ylphenyl)methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]cyclohexane-1-carboxylic acid

C25H24N4O3S — CID 170130288

IUPAC4-[[4-[(4-pyrimidin-2-ylphenyl)methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]cyclohexane-1-carboxylic acid
SMILESO=C(NC1CCC(C(=O)O)CC1)c1csc2ccn(Cc3ccc(-c4ncccn4)cc3)c12
InChIInChI=1S/C25H24N4O3S/c30-24(28-19-8-6-18(7-9-19)25(31)32)20-15-33-21-10-13-29(22(20)21)14-16-2-4-17(5-3-16)23-26-11-1-12-27-23/h1-5,10-13,15,18-19H,6-9,14H2,(H,28,30)(H,31,32)
InChIKeySECGFQYDUHDZRY-UHFFFAOYSA-N
MW460.56 g/mol
LogP4.58
Rot. Bonds6

About 4-[[4-[(4-pyrimidin-2-ylphenyl)methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]cyclohexane-1-carboxylic acid

4-[[4-[(4-pyrimidin-2-ylphenyl)methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 170130288) has the molecular formula C25H24N4O3S and a molecular weight of 460.56 g/mol. Its IUPAC name is 4-[[4-[(4-pyrimidin-2-ylphenyl)methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[4-[(4-pyrimidin-2-ylphenyl)methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]cyclohexane-1-carboxylic acid
PubChem CID170130288
Molecular FormulaC25H24N4O3S
Molecular Weight460.56 g/mol
Exact Mass460.16
IUPAC Name4-[[4-[(4-pyrimidin-2-ylphenyl)methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]cyclohexane-1-carboxylic acid
SMILESO=C(NC1CCC(C(=O)O)CC1)c1csc2ccn(Cc3ccc(-c4ncccn4)cc3)c12
InChIInChI=1S/C25H24N4O3S/c30-24(28-19-8-6-18(7-9-19)25(31)32)20-15-33-21-10-13-29(22(20)21)14-16-2-4-17(5-3-16)23-26-11-1-12-27-23/h1-5,10-13,15,18-19H,6-9,14H2,(H,28,30)(H,31,32)
InChIKeySECGFQYDUHDZRY-UHFFFAOYSA-N
XLogP4.58
TPSA97.11 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 ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(4-pyrimidin-2-ylphenyl)methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[4-[(4-pyrimidin-2-ylphenyl)methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]cyclohexane-1-carboxylic acid (CID 170130288) is 4-[[4-[(4-pyrimidin-2-ylphenyl)methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[4-[(4-pyrimidin-2-ylphenyl)methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[4-[(4-pyrimidin-2-ylphenyl)methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]cyclohexane-1-carboxylic acid is O=C(NC1CCC(C(=O)O)CC1)c1csc2ccn(Cc3ccc(-c4ncccn4)cc3)c12.
What is the InChIKey of 4-[[4-[(4-pyrimidin-2-ylphenyl)methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is SECGFQYDUHDZRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O3S/c30-24(28-19-8-6-18(7-9-19)25(31)32)20-15-33-21-10-13-29(22(20)21)14-16-2-4-17(5-3-16)23-26-11-1-12-27-23/h1-5,10-13,15,18-19H,6-9,14H2,(H,28,30)(H,31,32).
What are the key properties of 4-[[4-[(4-pyrimidin-2-ylphenyl)methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]cyclohexane-1-carboxylic acid?
4-[[4-[(4-pyrimidin-2-ylphenyl)methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 460.56 g/mol, XLogP of 4.58, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(4-pyrimidin-2-ylphenyl)methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 170130288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).