6-tert-butyl-2-[(2-fluorobenzoyl)amino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C25H27FN2O3S — CID 2899871

IUPAC6-tert-butyl-2-[(2-fluorobenzoyl)amino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC(C)(C)C1CCc2c(sc(NC(=O)c3ccccc3F)c2C(=O)NCc2ccco2)C1
InChIInChI=1S/C25H27FN2O3S/c1-25(2,3)15-10-11-18-20(13-15)32-24(28-22(29)17-8-4-5-9-19(17)26)21(18)23(30)27-14-16-7-6-12-31-16/h4-9,12,15H,10-11,13-14H2,1-3H3,(H,27,30)(H,28,29)
InChIKeyUJVSVLHXCHFBDV-UHFFFAOYSA-N
MW454.57 g/mol
LogP5.81
Rot. Bonds5

About 6-tert-butyl-2-[(2-fluorobenzoyl)amino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

6-tert-butyl-2-[(2-fluorobenzoyl)amino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 2899871) has the molecular formula C25H27FN2O3S and a molecular weight of 454.57 g/mol. Its IUPAC name is 6-tert-butyl-2-[(2-fluorobenzoyl)amino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name6-tert-butyl-2-[(2-fluorobenzoyl)amino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID2899871
Molecular FormulaC25H27FN2O3S
Molecular Weight454.57 g/mol
Exact Mass454.17
IUPAC Name6-tert-butyl-2-[(2-fluorobenzoyl)amino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC(C)(C)C1CCc2c(sc(NC(=O)c3ccccc3F)c2C(=O)NCc2ccco2)C1
InChIInChI=1S/C25H27FN2O3S/c1-25(2,3)15-10-11-18-20(13-15)32-24(28-22(29)17-8-4-5-9-19(17)26)21(18)23(30)27-14-16-7-6-12-31-16/h4-9,12,15H,10-11,13-14H2,1-3H3,(H,27,30)(H,28,29)
InChIKeyUJVSVLHXCHFBDV-UHFFFAOYSA-N
XLogP5.81
TPSA71.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.57
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-[(2-fluorobenzoyl)amino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 6-tert-butyl-2-[(2-fluorobenzoyl)amino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 2899871) is 6-tert-butyl-2-[(2-fluorobenzoyl)amino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 6-tert-butyl-2-[(2-fluorobenzoyl)amino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 6-tert-butyl-2-[(2-fluorobenzoyl)amino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CC(C)(C)C1CCc2c(sc(NC(=O)c3ccccc3F)c2C(=O)NCc2ccco2)C1.
What is the InChIKey of 6-tert-butyl-2-[(2-fluorobenzoyl)amino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is UJVSVLHXCHFBDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN2O3S/c1-25(2,3)15-10-11-18-20(13-15)32-24(28-22(29)17-8-4-5-9-19(17)26)21(18)23(30)27-14-16-7-6-12-31-16/h4-9,12,15H,10-11,13-14H2,1-3H3,(H,27,30)(H,28,29).
What are the key properties of 6-tert-butyl-2-[(2-fluorobenzoyl)amino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
6-tert-butyl-2-[(2-fluorobenzoyl)amino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 454.57 g/mol, XLogP of 5.81, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-[(2-fluorobenzoyl)amino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 2899871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).