trans-(1R,2S)-2-[3-[(E)-2-[5-[(dimethylamino)methyl]thiophen-3-yl]ethenyl]-1H-indazol-6-yl]-N-(4-methoxyphenyl)-1-methylcyclopropane-1-carboxamide

C28H30N4O2S — CID 146257956

About trans-(1R,2S)-2-[3-[(E)-2-[5-[(dimethylamino)methyl]thiophen-3-yl]ethenyl]-1H-indazol-6-yl]-N-(4-methoxyphenyl)-1-methylcyclopropane-1-carboxamide

trans-(1R,2S)-2-[3-[(E)-2-[5-[(dimethylamino)methyl]thiophen-3-yl]ethenyl]-1H-indazol-6-yl]-N-(4-methoxyphenyl)-1-methylcyclopropane-1-carboxamide (PubChem CID 146257956) has the molecular formula C28H30N4O2S and a molecular weight of 486.64 g/mol. Its IUPAC name is trans-(1R,2S)-2-[3-[(E)-2-[5-[(dimethylamino)methyl]thiophen-3-yl]ethenyl]-1H-indazol-6-yl]-N-(4-methoxyphenyl)-1-methylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1R,2S)-2-[3-[(E)-2-[5-[(dimethylamino)methyl]thiophen-3-yl]ethenyl]-1H-indazol-6-yl]-N-(4-methoxyphenyl)-1-methylcyclopropane-1-carboxamide
• PubChem CID: 146257956
• Molecular Formula: C28H30N4O2S
• Molecular Weight: 486.64 g/mol
• Exact Mass: 486.21
• IUPAC Name: trans-(1R,2S)-2-[3-[(E)-2-[5-[(dimethylamino)methyl]thiophen-3-yl]ethenyl]-1H-indazol-6-yl]-N-(4-methoxyphenyl)-1-methylcyclopropane-1-carboxamide
• SMILES: COc1ccc(NC(=O)[C@]2(C)C[C@H]2c2ccc3c(/C=C/c4csc(CN(C)C)c4)n[nH]c3c2)cc1
• InChI: InChI=1S/C28H30N4O2S/c1-28(27(33)29-20-7-9-21(34-4)10-8-20)15-24(28)19-6-11-23-25(30-31-26(23)14-19)12-5-18-13-22(35-17-18)16-32(2)3/h5-14,17,24H,15-16H2,1-4H3,(H,29,33)(H,30,31)/b12-5+/t24-,28+/m0/s1
• InChIKey: MPZSTQHYTMBBSU-BJZJQABGSA-N
• XLogP: 6.00
• TPSA: 70.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.64
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-2-[3-[(E)-2-[5-[(dimethylamino)methyl]thiophen-3-yl]ethenyl]-1H-indazol-6-yl]-N-(4-methoxyphenyl)-1-methylcyclopropane-1-carboxamide?

The IUPAC name of trans-(1R,2S)-2-[3-[(E)-2-[5-[(dimethylamino)methyl]thiophen-3-yl]ethenyl]-1H-indazol-6-yl]-N-(4-methoxyphenyl)-1-methylcyclopropane-1-carboxamide (CID 146257956) is trans-(1R,2S)-2-[3-[(E)-2-[5-[(dimethylamino)methyl]thiophen-3-yl]ethenyl]-1H-indazol-6-yl]-N-(4-methoxyphenyl)-1-methylcyclopropane-1-carboxamide.

What is the SMILES notation for trans-(1R,2S)-2-[3-[(E)-2-[5-[(dimethylamino)methyl]thiophen-3-yl]ethenyl]-1H-indazol-6-yl]-N-(4-methoxyphenyl)-1-methylcyclopropane-1-carboxamide?

The canonical SMILES for trans-(1R,2S)-2-[3-[(E)-2-[5-[(dimethylamino)methyl]thiophen-3-yl]ethenyl]-1H-indazol-6-yl]-N-(4-methoxyphenyl)-1-methylcyclopropane-1-carboxamide is COc1ccc(NC(=O)[C@]2(C)C[C@H]2c2ccc3c(/C=C/c4csc(CN(C)C)c4)n[nH]c3c2)cc1.

What is the InChIKey of trans-(1R,2S)-2-[3-[(E)-2-[5-[(dimethylamino)methyl]thiophen-3-yl]ethenyl]-1H-indazol-6-yl]-N-(4-methoxyphenyl)-1-methylcyclopropane-1-carboxamide?

The InChIKey is MPZSTQHYTMBBSU-BJZJQABGSA-N. The full InChI is InChI=1S/C28H30N4O2S/c1-28(27(33)29-20-7-9-21(34-4)10-8-20)15-24(28)19-6-11-23-25(30-31-26(23)14-19)12-5-18-13-22(35-17-18)16-32(2)3/h5-14,17,24H,15-16H2,1-4H3,(H,29,33)(H,30,31)/b12-5+/t24-,28+/m0/s1.

What are the key properties of trans-(1R,2S)-2-[3-[(E)-2-[5-[(dimethylamino)methyl]thiophen-3-yl]ethenyl]-1H-indazol-6-yl]-N-(4-methoxyphenyl)-1-methylcyclopropane-1-carboxamide?

trans-(1R,2S)-2-[3-[(E)-2-[5-[(dimethylamino)methyl]thiophen-3-yl]ethenyl]-1H-indazol-6-yl]-N-(4-methoxyphenyl)-1-methylcyclopropane-1-carboxamide has a molecular weight of 486.64 g/mol, XLogP of 6.00, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,2S)-2-[3-[(E)-2-[5-[(dimethylamino)methyl]thiophen-3-yl]ethenyl]-1H-indazol-6-yl]-N-(4-methoxyphenyl)-1-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 146257956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).