tert-butyl 2-(1-benzofuran-2-carbonylamino)-4-[1-(difluoromethyl)benzimidazol-2-yl]thiophene-3-carboxylate

C26H21F2N3O4S — CID 67308249

IUPACtert-butyl 2-(1-benzofuran-2-carbonylamino)-4-[1-(difluoromethyl)benzimidazol-2-yl]thiophene-3-carboxylate
SMILESCC(C)(C)OC(=O)c1c(-c2nc3ccccc3n2C(F)F)csc1NC(=O)c1cc2ccccc2o1
InChIInChI=1S/C26H21F2N3O4S/c1-26(2,3)35-24(33)20-15(21-29-16-9-5-6-10-17(16)31(21)25(27)28)13-36-23(20)30-22(32)19-12-14-8-4-7-11-18(14)34-19/h4-13,25H,1-3H3,(H,30,32)
InChIKeyGLNICXAVBXDEGD-UHFFFAOYSA-N
MW509.53 g/mol
LogP7.11
Rot. Bonds5

About tert-butyl 2-(1-benzofuran-2-carbonylamino)-4-[1-(difluoromethyl)benzimidazol-2-yl]thiophene-3-carboxylate

tert-butyl 2-(1-benzofuran-2-carbonylamino)-4-[1-(difluoromethyl)benzimidazol-2-yl]thiophene-3-carboxylate (PubChem CID 67308249) has the molecular formula C26H21F2N3O4S and a molecular weight of 509.53 g/mol. Its IUPAC name is tert-butyl 2-(1-benzofuran-2-carbonylamino)-4-[1-(difluoromethyl)benzimidazol-2-yl]thiophene-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(1-benzofuran-2-carbonylamino)-4-[1-(difluoromethyl)benzimidazol-2-yl]thiophene-3-carboxylate
PubChem CID67308249
Molecular FormulaC26H21F2N3O4S
Molecular Weight509.53 g/mol
Exact Mass509.12
IUPAC Nametert-butyl 2-(1-benzofuran-2-carbonylamino)-4-[1-(difluoromethyl)benzimidazol-2-yl]thiophene-3-carboxylate
SMILESCC(C)(C)OC(=O)c1c(-c2nc3ccccc3n2C(F)F)csc1NC(=O)c1cc2ccccc2o1
InChIInChI=1S/C26H21F2N3O4S/c1-26(2,3)35-24(33)20-15(21-29-16-9-5-6-10-17(16)31(21)25(27)28)13-36-23(20)30-22(32)19-12-14-8-4-7-11-18(14)34-19/h4-13,25H,1-3H3,(H,30,32)
InChIKeyGLNICXAVBXDEGD-UHFFFAOYSA-N
XLogP7.11
TPSA86.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.53
LogP ≤ 57.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(1-benzofuran-2-carbonylamino)-4-[1-(difluoromethyl)benzimidazol-2-yl]thiophene-3-carboxylate?
The IUPAC name of tert-butyl 2-(1-benzofuran-2-carbonylamino)-4-[1-(difluoromethyl)benzimidazol-2-yl]thiophene-3-carboxylate (CID 67308249) is tert-butyl 2-(1-benzofuran-2-carbonylamino)-4-[1-(difluoromethyl)benzimidazol-2-yl]thiophene-3-carboxylate.
What is the SMILES notation for tert-butyl 2-(1-benzofuran-2-carbonylamino)-4-[1-(difluoromethyl)benzimidazol-2-yl]thiophene-3-carboxylate?
The canonical SMILES for tert-butyl 2-(1-benzofuran-2-carbonylamino)-4-[1-(difluoromethyl)benzimidazol-2-yl]thiophene-3-carboxylate is CC(C)(C)OC(=O)c1c(-c2nc3ccccc3n2C(F)F)csc1NC(=O)c1cc2ccccc2o1.
What is the InChIKey of tert-butyl 2-(1-benzofuran-2-carbonylamino)-4-[1-(difluoromethyl)benzimidazol-2-yl]thiophene-3-carboxylate?
The InChIKey is GLNICXAVBXDEGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F2N3O4S/c1-26(2,3)35-24(33)20-15(21-29-16-9-5-6-10-17(16)31(21)25(27)28)13-36-23(20)30-22(32)19-12-14-8-4-7-11-18(14)34-19/h4-13,25H,1-3H3,(H,30,32).
What are the key properties of tert-butyl 2-(1-benzofuran-2-carbonylamino)-4-[1-(difluoromethyl)benzimidazol-2-yl]thiophene-3-carboxylate?
tert-butyl 2-(1-benzofuran-2-carbonylamino)-4-[1-(difluoromethyl)benzimidazol-2-yl]thiophene-3-carboxylate has a molecular weight of 509.53 g/mol, XLogP of 7.11, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(1-benzofuran-2-carbonylamino)-4-[1-(difluoromethyl)benzimidazol-2-yl]thiophene-3-carboxylate is sourced from PubChem (CID 67308249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).