5-tert-butyl-3-[(4-methylcyclohexanecarbonyl)-(3-pyrimidin-2-yloxycyclobutyl)amino]thiophene-2-carboxylic acid

C25H33N3O4S — CID 70803325

IUPAC5-tert-butyl-3-[(4-methylcyclohexanecarbonyl)-(3-pyrimidin-2-yloxycyclobutyl)amino]thiophene-2-carboxylic acid
SMILESCC1CCC(C(=O)N(c2cc(C(C)(C)C)sc2C(=O)O)C2CC(Oc3ncccn3)C2)CC1
InChIInChI=1S/C25H33N3O4S/c1-15-6-8-16(9-7-15)22(29)28(17-12-18(13-17)32-24-26-10-5-11-27-24)19-14-20(25(2,3)4)33-21(19)23(30)31/h5,10-11,14-18H,6-9,12-13H2,1-4H3,(H,30,31)
InChIKeyFSPCOMLXNWXPSY-UHFFFAOYSA-N
MW471.62 g/mol
LogP5.30
Rot. Bonds6

About 5-tert-butyl-3-[(4-methylcyclohexanecarbonyl)-(3-pyrimidin-2-yloxycyclobutyl)amino]thiophene-2-carboxylic acid

5-tert-butyl-3-[(4-methylcyclohexanecarbonyl)-(3-pyrimidin-2-yloxycyclobutyl)amino]thiophene-2-carboxylic acid (PubChem CID 70803325) has the molecular formula C25H33N3O4S and a molecular weight of 471.62 g/mol. Its IUPAC name is 5-tert-butyl-3-[(4-methylcyclohexanecarbonyl)-(3-pyrimidin-2-yloxycyclobutyl)amino]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-tert-butyl-3-[(4-methylcyclohexanecarbonyl)-(3-pyrimidin-2-yloxycyclobutyl)amino]thiophene-2-carboxylic acid
PubChem CID70803325
Molecular FormulaC25H33N3O4S
Molecular Weight471.62 g/mol
Exact Mass471.22
IUPAC Name5-tert-butyl-3-[(4-methylcyclohexanecarbonyl)-(3-pyrimidin-2-yloxycyclobutyl)amino]thiophene-2-carboxylic acid
SMILESCC1CCC(C(=O)N(c2cc(C(C)(C)C)sc2C(=O)O)C2CC(Oc3ncccn3)C2)CC1
InChIInChI=1S/C25H33N3O4S/c1-15-6-8-16(9-7-15)22(29)28(17-12-18(13-17)32-24-26-10-5-11-27-24)19-14-20(25(2,3)4)33-21(19)23(30)31/h5,10-11,14-18H,6-9,12-13H2,1-4H3,(H,30,31)
InChIKeyFSPCOMLXNWXPSY-UHFFFAOYSA-N
XLogP5.30
TPSA92.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.62
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-[(4-methylcyclohexanecarbonyl)-(3-pyrimidin-2-yloxycyclobutyl)amino]thiophene-2-carboxylic acid?
The IUPAC name of 5-tert-butyl-3-[(4-methylcyclohexanecarbonyl)-(3-pyrimidin-2-yloxycyclobutyl)amino]thiophene-2-carboxylic acid (CID 70803325) is 5-tert-butyl-3-[(4-methylcyclohexanecarbonyl)-(3-pyrimidin-2-yloxycyclobutyl)amino]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-tert-butyl-3-[(4-methylcyclohexanecarbonyl)-(3-pyrimidin-2-yloxycyclobutyl)amino]thiophene-2-carboxylic acid?
The canonical SMILES for 5-tert-butyl-3-[(4-methylcyclohexanecarbonyl)-(3-pyrimidin-2-yloxycyclobutyl)amino]thiophene-2-carboxylic acid is CC1CCC(C(=O)N(c2cc(C(C)(C)C)sc2C(=O)O)C2CC(Oc3ncccn3)C2)CC1.
What is the InChIKey of 5-tert-butyl-3-[(4-methylcyclohexanecarbonyl)-(3-pyrimidin-2-yloxycyclobutyl)amino]thiophene-2-carboxylic acid?
The InChIKey is FSPCOMLXNWXPSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O4S/c1-15-6-8-16(9-7-15)22(29)28(17-12-18(13-17)32-24-26-10-5-11-27-24)19-14-20(25(2,3)4)33-21(19)23(30)31/h5,10-11,14-18H,6-9,12-13H2,1-4H3,(H,30,31).
What are the key properties of 5-tert-butyl-3-[(4-methylcyclohexanecarbonyl)-(3-pyrimidin-2-yloxycyclobutyl)amino]thiophene-2-carboxylic acid?
5-tert-butyl-3-[(4-methylcyclohexanecarbonyl)-(3-pyrimidin-2-yloxycyclobutyl)amino]thiophene-2-carboxylic acid has a molecular weight of 471.62 g/mol, XLogP of 5.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-[(4-methylcyclohexanecarbonyl)-(3-pyrimidin-2-yloxycyclobutyl)amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 70803325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).