ethyl (6S)-2-[[(E)-(2,4-dichlorophenyl)methylideneamino]carbamoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C20H21Cl2N3O3S — CID 39746370

About ethyl (6S)-2-[[(E)-(2,4-dichlorophenyl)methylideneamino]carbamoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl (6S)-2-[[(E)-(2,4-dichlorophenyl)methylideneamino]carbamoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 39746370) has the molecular formula C20H21Cl2N3O3S and a molecular weight of 454.38 g/mol. Its IUPAC name is ethyl (6S)-2-[[(E)-(2,4-dichlorophenyl)methylideneamino]carbamoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (6S)-2-[[(E)-(2,4-dichlorophenyl)methylideneamino]carbamoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 39746370
• Molecular Formula: C20H21Cl2N3O3S
• Molecular Weight: 454.38 g/mol
• Exact Mass: 453.07
• IUPAC Name: ethyl (6S)-2-[[(E)-(2,4-dichlorophenyl)methylideneamino]carbamoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)N/N=C/c2ccc(Cl)cc2Cl)sc2c1CC[C@H](C)C2
• InChI: InChI=1S/C20H21Cl2N3O3S/c1-3-28-19(26)17-14-7-4-11(2)8-16(14)29-18(17)24-20(27)25-23-10-12-5-6-13(21)9-15(12)22/h5-6,9-11H,3-4,7-8H2,1-2H3,(H2,24,25,27)/b23-10+/t11-/m0/s1
• InChIKey: FPNUHSXWNMMWSU-MOSLJXCSSA-N
• XLogP: 5.51
• TPSA: 79.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.38
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (6S)-2-[[(E)-(2,4-dichlorophenyl)methylideneamino]carbamoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of ethyl (6S)-2-[[(E)-(2,4-dichlorophenyl)methylideneamino]carbamoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 39746370) is ethyl (6S)-2-[[(E)-(2,4-dichlorophenyl)methylideneamino]carbamoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for ethyl (6S)-2-[[(E)-(2,4-dichlorophenyl)methylideneamino]carbamoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for ethyl (6S)-2-[[(E)-(2,4-dichlorophenyl)methylideneamino]carbamoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)N/N=C/c2ccc(Cl)cc2Cl)sc2c1CC[C@H](C)C2.

What is the InChIKey of ethyl (6S)-2-[[(E)-(2,4-dichlorophenyl)methylideneamino]carbamoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is FPNUHSXWNMMWSU-MOSLJXCSSA-N. The full InChI is InChI=1S/C20H21Cl2N3O3S/c1-3-28-19(26)17-14-7-4-11(2)8-16(14)29-18(17)24-20(27)25-23-10-12-5-6-13(21)9-15(12)22/h5-6,9-11H,3-4,7-8H2,1-2H3,(H2,24,25,27)/b23-10+/t11-/m0/s1.

What are the key properties of ethyl (6S)-2-[[(E)-(2,4-dichlorophenyl)methylideneamino]carbamoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

ethyl (6S)-2-[[(E)-(2,4-dichlorophenyl)methylideneamino]carbamoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 454.38 g/mol, XLogP of 5.51, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (6S)-2-[[(E)-(2,4-dichlorophenyl)methylideneamino]carbamoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 39746370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).