3-[acetyl-[1-(4-pyrimidin-2-yloxycyclohexyl)cyclohexyl]amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid

C29H37N3O4S — CID 66850009

IUPAC3-[acetyl-[1-(4-pyrimidin-2-yloxycyclohexyl)cyclohexyl]amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid
SMILESCC(=O)N(c1cc(C#CC(C)(C)C)sc1C(=O)O)C1(C2CCC(Oc3ncccn3)CC2)CCCCC1
InChIInChI=1S/C29H37N3O4S/c1-20(33)32(24-19-23(13-16-28(2,3)4)37-25(24)26(34)35)29(14-6-5-7-15-29)21-9-11-22(12-10-21)36-27-30-17-8-18-31-27/h8,17-19,21-22H,5-7,9-12,14-15H2,1-4H3,(H,34,35)
InChIKeyQDYUQYHLRNQEMO-UHFFFAOYSA-N
MW523.70 g/mol
LogP6.33
Rot. Bonds6

About 3-[acetyl-[1-(4-pyrimidin-2-yloxycyclohexyl)cyclohexyl]amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid

3-[acetyl-[1-(4-pyrimidin-2-yloxycyclohexyl)cyclohexyl]amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid (PubChem CID 66850009) has the molecular formula C29H37N3O4S and a molecular weight of 523.70 g/mol. Its IUPAC name is 3-[acetyl-[1-(4-pyrimidin-2-yloxycyclohexyl)cyclohexyl]amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[acetyl-[1-(4-pyrimidin-2-yloxycyclohexyl)cyclohexyl]amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid
PubChem CID66850009
Molecular FormulaC29H37N3O4S
Molecular Weight523.70 g/mol
Exact Mass523.25
IUPAC Name3-[acetyl-[1-(4-pyrimidin-2-yloxycyclohexyl)cyclohexyl]amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid
SMILESCC(=O)N(c1cc(C#CC(C)(C)C)sc1C(=O)O)C1(C2CCC(Oc3ncccn3)CC2)CCCCC1
InChIInChI=1S/C29H37N3O4S/c1-20(33)32(24-19-23(13-16-28(2,3)4)37-25(24)26(34)35)29(14-6-5-7-15-29)21-9-11-22(12-10-21)36-27-30-17-8-18-31-27/h8,17-19,21-22H,5-7,9-12,14-15H2,1-4H3,(H,34,35)
InChIKeyQDYUQYHLRNQEMO-UHFFFAOYSA-N
XLogP6.33
TPSA92.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.70
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-[acetyl-[1-(4-pyrimidin-2-yloxycyclohexyl)cyclohexyl]amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-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 3-[acetyl-[1-(4-pyrimidin-2-yloxycyclohexyl)cyclohexyl]amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid?
The IUPAC name of 3-[acetyl-[1-(4-pyrimidin-2-yloxycyclohexyl)cyclohexyl]amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid (CID 66850009) is 3-[acetyl-[1-(4-pyrimidin-2-yloxycyclohexyl)cyclohexyl]amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[acetyl-[1-(4-pyrimidin-2-yloxycyclohexyl)cyclohexyl]amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid?
The canonical SMILES for 3-[acetyl-[1-(4-pyrimidin-2-yloxycyclohexyl)cyclohexyl]amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid is CC(=O)N(c1cc(C#CC(C)(C)C)sc1C(=O)O)C1(C2CCC(Oc3ncccn3)CC2)CCCCC1.
What is the InChIKey of 3-[acetyl-[1-(4-pyrimidin-2-yloxycyclohexyl)cyclohexyl]amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid?
The InChIKey is QDYUQYHLRNQEMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O4S/c1-20(33)32(24-19-23(13-16-28(2,3)4)37-25(24)26(34)35)29(14-6-5-7-15-29)21-9-11-22(12-10-21)36-27-30-17-8-18-31-27/h8,17-19,21-22H,5-7,9-12,14-15H2,1-4H3,(H,34,35).
What are the key properties of 3-[acetyl-[1-(4-pyrimidin-2-yloxycyclohexyl)cyclohexyl]amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid?
3-[acetyl-[1-(4-pyrimidin-2-yloxycyclohexyl)cyclohexyl]amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid has a molecular weight of 523.70 g/mol, XLogP of 6.33, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[acetyl-[1-(4-pyrimidin-2-yloxycyclohexyl)cyclohexyl]amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 66850009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).