(3S)-5-N-cyclopropyl-7-N,3-dimethyl-3-phenyl-2H-1-benzofuran-5,7-dicarboxamide

C21H22N2O3 — CID 138533989

IUPAC(3S)-5-N-cyclopropyl-7-N,3-dimethyl-3-phenyl-2H-1-benzofuran-5,7-dicarboxamide
SMILESCNC(=O)c1cc(C(=O)NC2CC2)cc2c1OC[C@@]2(C)c1ccccc1
InChIInChI=1S/C21H22N2O3/c1-21(14-6-4-3-5-7-14)12-26-18-16(20(25)22-2)10-13(11-17(18)21)19(24)23-15-8-9-15/h3-7,10-11,15H,8-9,12H2,1-2H3,(H,22,25)(H,23,24)/t21-/m0/s1
InChIKeyPZBWLYOJMJRYCD-NRFANRHFSA-N
MW350.42 g/mol
LogP2.64
Rot. Bonds4

About (3S)-5-N-cyclopropyl-7-N,3-dimethyl-3-phenyl-2H-1-benzofuran-5,7-dicarboxamide

(3S)-5-N-cyclopropyl-7-N,3-dimethyl-3-phenyl-2H-1-benzofuran-5,7-dicarboxamide (PubChem CID 138533989) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is (3S)-5-N-cyclopropyl-7-N,3-dimethyl-3-phenyl-2H-1-benzofuran-5,7-dicarboxamide.

Molecular Properties

Compound Name(3S)-5-N-cyclopropyl-7-N,3-dimethyl-3-phenyl-2H-1-benzofuran-5,7-dicarboxamide
PubChem CID138533989
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Name(3S)-5-N-cyclopropyl-7-N,3-dimethyl-3-phenyl-2H-1-benzofuran-5,7-dicarboxamide
SMILESCNC(=O)c1cc(C(=O)NC2CC2)cc2c1OC[C@@]2(C)c1ccccc1
InChIInChI=1S/C21H22N2O3/c1-21(14-6-4-3-5-7-14)12-26-18-16(20(25)22-2)10-13(11-17(18)21)19(24)23-15-8-9-15/h3-7,10-11,15H,8-9,12H2,1-2H3,(H,22,25)(H,23,24)/t21-/m0/s1
InChIKeyPZBWLYOJMJRYCD-NRFANRHFSA-N
XLogP2.64
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-5-N-cyclopropyl-7-N,3-dimethyl-3-phenyl-2H-1-benzofuran-5,7-dicarboxamide?
The IUPAC name of (3S)-5-N-cyclopropyl-7-N,3-dimethyl-3-phenyl-2H-1-benzofuran-5,7-dicarboxamide (CID 138533989) is (3S)-5-N-cyclopropyl-7-N,3-dimethyl-3-phenyl-2H-1-benzofuran-5,7-dicarboxamide.
What is the SMILES notation for (3S)-5-N-cyclopropyl-7-N,3-dimethyl-3-phenyl-2H-1-benzofuran-5,7-dicarboxamide?
The canonical SMILES for (3S)-5-N-cyclopropyl-7-N,3-dimethyl-3-phenyl-2H-1-benzofuran-5,7-dicarboxamide is CNC(=O)c1cc(C(=O)NC2CC2)cc2c1OC[C@@]2(C)c1ccccc1.
What is the InChIKey of (3S)-5-N-cyclopropyl-7-N,3-dimethyl-3-phenyl-2H-1-benzofuran-5,7-dicarboxamide?
The InChIKey is PZBWLYOJMJRYCD-NRFANRHFSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-21(14-6-4-3-5-7-14)12-26-18-16(20(25)22-2)10-13(11-17(18)21)19(24)23-15-8-9-15/h3-7,10-11,15H,8-9,12H2,1-2H3,(H,22,25)(H,23,24)/t21-/m0/s1.
What are the key properties of (3S)-5-N-cyclopropyl-7-N,3-dimethyl-3-phenyl-2H-1-benzofuran-5,7-dicarboxamide?
(3S)-5-N-cyclopropyl-7-N,3-dimethyl-3-phenyl-2H-1-benzofuran-5,7-dicarboxamide has a molecular weight of 350.42 g/mol, XLogP of 2.64, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-N-cyclopropyl-7-N,3-dimethyl-3-phenyl-2H-1-benzofuran-5,7-dicarboxamide is sourced from PubChem (CID 138533989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).