4-[C-(2-amino-1-chloroethenyl)-N-methylcarbonimidoyl]-N-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-5-methoxythiophene-2-carboxamide

C28H24ClF3N4O4S — CID 173490875

About 4-[C-(2-amino-1-chloroethenyl)-N-methylcarbonimidoyl]-N-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-5-methoxythiophene-2-carboxamide

4-[C-(2-amino-1-chloroethenyl)-N-methylcarbonimidoyl]-N-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-5-methoxythiophene-2-carboxamide (PubChem CID 173490875) has the molecular formula C28H24ClF3N4O4S and a molecular weight of 605.04 g/mol. Its IUPAC name is 4-[C-(2-amino-1-chloroethenyl)-N-methylcarbonimidoyl]-N-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-5-methoxythiophene-2-carboxamide.

Molecular Properties

• Compound Name: 4-[C-(2-amino-1-chloroethenyl)-N-methylcarbonimidoyl]-N-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-5-methoxythiophene-2-carboxamide
• PubChem CID: 173490875
• Molecular Formula: C28H24ClF3N4O4S
• Molecular Weight: 605.04 g/mol
• Exact Mass: 604.12
• IUPAC Name: 4-[C-(2-amino-1-chloroethenyl)-N-methylcarbonimidoyl]-N-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-5-methoxythiophene-2-carboxamide
• SMILES: C/N=C(\C(Cl)=CN)c1cc(C(=O)N[C@@H](Cc2ccccc2C(F)(F)F)CN2C(=O)c3ccccc3C2=O)sc1OC
• InChI: InChI=1S/C28H24ClF3N4O4S/c1-34-23(21(29)13-33)19-12-22(41-27(19)40-2)24(37)35-16(11-15-7-3-6-10-20(15)28(30,31)32)14-36-25(38)17-8-4-5-9-18(17)26(36)39/h3-10,12-13,16H,11,14,33H2,1-2H3,(H,35,37)/b21-13?,34-23-/t16-/m0/s1
• InChIKey: UTGGULCXNCZOOF-CKGURYJRSA-N
• XLogP: 4.87
• TPSA: 114.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.04
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[C-(2-amino-1-chloroethenyl)-N-methylcarbonimidoyl]-N-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-5-methoxythiophene-2-carboxamide?

The IUPAC name of 4-[C-(2-amino-1-chloroethenyl)-N-methylcarbonimidoyl]-N-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-5-methoxythiophene-2-carboxamide (CID 173490875) is 4-[C-(2-amino-1-chloroethenyl)-N-methylcarbonimidoyl]-N-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-5-methoxythiophene-2-carboxamide.

What is the SMILES notation for 4-[C-(2-amino-1-chloroethenyl)-N-methylcarbonimidoyl]-N-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-5-methoxythiophene-2-carboxamide?

The canonical SMILES for 4-[C-(2-amino-1-chloroethenyl)-N-methylcarbonimidoyl]-N-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-5-methoxythiophene-2-carboxamide is C/N=C(\C(Cl)=CN)c1cc(C(=O)N[C@@H](Cc2ccccc2C(F)(F)F)CN2C(=O)c3ccccc3C2=O)sc1OC.

What is the InChIKey of 4-[C-(2-amino-1-chloroethenyl)-N-methylcarbonimidoyl]-N-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-5-methoxythiophene-2-carboxamide?

The InChIKey is UTGGULCXNCZOOF-CKGURYJRSA-N. The full InChI is InChI=1S/C28H24ClF3N4O4S/c1-34-23(21(29)13-33)19-12-22(41-27(19)40-2)24(37)35-16(11-15-7-3-6-10-20(15)28(30,31)32)14-36-25(38)17-8-4-5-9-18(17)26(36)39/h3-10,12-13,16H,11,14,33H2,1-2H3,(H,35,37)/b21-13?,34-23-/t16-/m0/s1.

What are the key properties of 4-[C-(2-amino-1-chloroethenyl)-N-methylcarbonimidoyl]-N-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-5-methoxythiophene-2-carboxamide?

4-[C-(2-amino-1-chloroethenyl)-N-methylcarbonimidoyl]-N-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-5-methoxythiophene-2-carboxamide has a molecular weight of 605.04 g/mol, XLogP of 4.87, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[C-(2-amino-1-chloroethenyl)-N-methylcarbonimidoyl]-N-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-5-methoxythiophene-2-carboxamide is sourced from PubChem (CID 173490875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).