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

C22H24N2O3 — CID 138533990

IUPAC(3S)-7-N,3-dimethyl-5-N-[(1S,2S)-2-methylcyclopropyl]-3-phenyl-2H-1-benzofuran-5,7-dicarboxamide
SMILESCNC(=O)c1cc(C(=O)N[C@H]2C[C@@H]2C)cc2c1OC[C@@]2(C)c1ccccc1
InChIInChI=1S/C22H24N2O3/c1-13-9-18(13)24-20(25)14-10-16(21(26)23-3)19-17(11-14)22(2,12-27-19)15-7-5-4-6-8-15/h4-8,10-11,13,18H,9,12H2,1-3H3,(H,23,26)(H,24,25)/t13-,18-,22-/m0/s1
InChIKeyGMGXRHSAKKNWSC-VNMLXUOPSA-N
MW364.45 g/mol
LogP2.88
Rot. Bonds4

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

(3S)-7-N,3-dimethyl-5-N-[(1S,2S)-2-methylcyclopropyl]-3-phenyl-2H-1-benzofuran-5,7-dicarboxamide (PubChem CID 138533990) has the molecular formula C22H24N2O3 and a molecular weight of 364.45 g/mol. Its IUPAC name is (3S)-7-N,3-dimethyl-5-N-[(1S,2S)-2-methylcyclopropyl]-3-phenyl-2H-1-benzofuran-5,7-dicarboxamide.

Molecular Properties

Compound Name(3S)-7-N,3-dimethyl-5-N-[(1S,2S)-2-methylcyclopropyl]-3-phenyl-2H-1-benzofuran-5,7-dicarboxamide
PubChem CID138533990
Molecular FormulaC22H24N2O3
Molecular Weight364.45 g/mol
Exact Mass364.18
IUPAC Name(3S)-7-N,3-dimethyl-5-N-[(1S,2S)-2-methylcyclopropyl]-3-phenyl-2H-1-benzofuran-5,7-dicarboxamide
SMILESCNC(=O)c1cc(C(=O)N[C@H]2C[C@@H]2C)cc2c1OC[C@@]2(C)c1ccccc1
InChIInChI=1S/C22H24N2O3/c1-13-9-18(13)24-20(25)14-10-16(21(26)23-3)19-17(11-14)22(2,12-27-19)15-7-5-4-6-8-15/h4-8,10-11,13,18H,9,12H2,1-3H3,(H,23,26)(H,24,25)/t13-,18-,22-/m0/s1
InChIKeyGMGXRHSAKKNWSC-VNMLXUOPSA-N
XLogP2.88
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-7-N,3-dimethyl-5-N-[(1S,2S)-2-methylcyclopropyl]-3-phenyl-2H-1-benzofuran-5,7-dicarboxamide?
The IUPAC name of (3S)-7-N,3-dimethyl-5-N-[(1S,2S)-2-methylcyclopropyl]-3-phenyl-2H-1-benzofuran-5,7-dicarboxamide (CID 138533990) is (3S)-7-N,3-dimethyl-5-N-[(1S,2S)-2-methylcyclopropyl]-3-phenyl-2H-1-benzofuran-5,7-dicarboxamide.
What is the SMILES notation for (3S)-7-N,3-dimethyl-5-N-[(1S,2S)-2-methylcyclopropyl]-3-phenyl-2H-1-benzofuran-5,7-dicarboxamide?
The canonical SMILES for (3S)-7-N,3-dimethyl-5-N-[(1S,2S)-2-methylcyclopropyl]-3-phenyl-2H-1-benzofuran-5,7-dicarboxamide is CNC(=O)c1cc(C(=O)N[C@H]2C[C@@H]2C)cc2c1OC[C@@]2(C)c1ccccc1.
What is the InChIKey of (3S)-7-N,3-dimethyl-5-N-[(1S,2S)-2-methylcyclopropyl]-3-phenyl-2H-1-benzofuran-5,7-dicarboxamide?
The InChIKey is GMGXRHSAKKNWSC-VNMLXUOPSA-N. The full InChI is InChI=1S/C22H24N2O3/c1-13-9-18(13)24-20(25)14-10-16(21(26)23-3)19-17(11-14)22(2,12-27-19)15-7-5-4-6-8-15/h4-8,10-11,13,18H,9,12H2,1-3H3,(H,23,26)(H,24,25)/t13-,18-,22-/m0/s1.
What are the key properties of (3S)-7-N,3-dimethyl-5-N-[(1S,2S)-2-methylcyclopropyl]-3-phenyl-2H-1-benzofuran-5,7-dicarboxamide?
(3S)-7-N,3-dimethyl-5-N-[(1S,2S)-2-methylcyclopropyl]-3-phenyl-2H-1-benzofuran-5,7-dicarboxamide has a molecular weight of 364.45 g/mol, XLogP of 2.88, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-7-N,3-dimethyl-5-N-[(1S,2S)-2-methylcyclopropyl]-3-phenyl-2H-1-benzofuran-5,7-dicarboxamide is sourced from PubChem (CID 138533990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).