N-[(1R,2S)-6-cyano-2-methyl-1-phenyl-1,3-dihydroinden-2-yl]thiophene-2-carboxamide

C22H18N2OS — CID 69088896

IUPACN-[(1R,2S)-6-cyano-2-methyl-1-phenyl-1,3-dihydroinden-2-yl]thiophene-2-carboxamide
SMILESC[C@]1(NC(=O)c2cccs2)Cc2ccc(C#N)cc2[C@H]1c1ccccc1
InChIInChI=1S/C22H18N2OS/c1-22(24-21(25)19-8-5-11-26-19)13-17-10-9-15(14-23)12-18(17)20(22)16-6-3-2-4-7-16/h2-12,20H,13H2,1H3,(H,24,25)/t20-,22+/m1/s1
InChIKeyPBSQJGPFUVBJMZ-IRLDBZIGSA-N
MW358.47 g/mol
LogP4.50
Rot. Bonds3

About N-[(1R,2S)-6-cyano-2-methyl-1-phenyl-1,3-dihydroinden-2-yl]thiophene-2-carboxamide

N-[(1R,2S)-6-cyano-2-methyl-1-phenyl-1,3-dihydroinden-2-yl]thiophene-2-carboxamide (PubChem CID 69088896) has the molecular formula C22H18N2OS and a molecular weight of 358.47 g/mol. Its IUPAC name is N-[(1R,2S)-6-cyano-2-methyl-1-phenyl-1,3-dihydroinden-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(1R,2S)-6-cyano-2-methyl-1-phenyl-1,3-dihydroinden-2-yl]thiophene-2-carboxamide
PubChem CID69088896
Molecular FormulaC22H18N2OS
Molecular Weight358.47 g/mol
Exact Mass358.11
IUPAC NameN-[(1R,2S)-6-cyano-2-methyl-1-phenyl-1,3-dihydroinden-2-yl]thiophene-2-carboxamide
SMILESC[C@]1(NC(=O)c2cccs2)Cc2ccc(C#N)cc2[C@H]1c1ccccc1
InChIInChI=1S/C22H18N2OS/c1-22(24-21(25)19-8-5-11-26-19)13-17-10-9-15(14-23)12-18(17)20(22)16-6-3-2-4-7-16/h2-12,20H,13H2,1H3,(H,24,25)/t20-,22+/m1/s1
InChIKeyPBSQJGPFUVBJMZ-IRLDBZIGSA-N
XLogP4.50
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.47
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-6-cyano-2-methyl-1-phenyl-1,3-dihydroinden-2-yl]thiophene-2-carboxamide?
The IUPAC name of N-[(1R,2S)-6-cyano-2-methyl-1-phenyl-1,3-dihydroinden-2-yl]thiophene-2-carboxamide (CID 69088896) is N-[(1R,2S)-6-cyano-2-methyl-1-phenyl-1,3-dihydroinden-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(1R,2S)-6-cyano-2-methyl-1-phenyl-1,3-dihydroinden-2-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[(1R,2S)-6-cyano-2-methyl-1-phenyl-1,3-dihydroinden-2-yl]thiophene-2-carboxamide is C[C@]1(NC(=O)c2cccs2)Cc2ccc(C#N)cc2[C@H]1c1ccccc1.
What is the InChIKey of N-[(1R,2S)-6-cyano-2-methyl-1-phenyl-1,3-dihydroinden-2-yl]thiophene-2-carboxamide?
The InChIKey is PBSQJGPFUVBJMZ-IRLDBZIGSA-N. The full InChI is InChI=1S/C22H18N2OS/c1-22(24-21(25)19-8-5-11-26-19)13-17-10-9-15(14-23)12-18(17)20(22)16-6-3-2-4-7-16/h2-12,20H,13H2,1H3,(H,24,25)/t20-,22+/m1/s1.
What are the key properties of N-[(1R,2S)-6-cyano-2-methyl-1-phenyl-1,3-dihydroinden-2-yl]thiophene-2-carboxamide?
N-[(1R,2S)-6-cyano-2-methyl-1-phenyl-1,3-dihydroinden-2-yl]thiophene-2-carboxamide has a molecular weight of 358.47 g/mol, XLogP of 4.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S)-6-cyano-2-methyl-1-phenyl-1,3-dihydroinden-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 69088896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).