2-[(3,4-dichlorophenyl)carbamoylamino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C18H19Cl2N3O2S — CID 2862635

About 2-[(3,4-dichlorophenyl)carbamoylamino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-[(3,4-dichlorophenyl)carbamoylamino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 2862635) has the molecular formula C18H19Cl2N3O2S and a molecular weight of 412.34 g/mol. Its IUPAC name is 2-[(3,4-dichlorophenyl)carbamoylamino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: 2-[(3,4-dichlorophenyl)carbamoylamino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 2862635
• Molecular Formula: C18H19Cl2N3O2S
• Molecular Weight: 412.34 g/mol
• Exact Mass: 411.06
• IUPAC Name: 2-[(3,4-dichlorophenyl)carbamoylamino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: CCC1CCc2c(sc(NC(=O)Nc3ccc(Cl)c(Cl)c3)c2C(N)=O)C1
• InChI: InChI=1S/C18H19Cl2N3O2S/c1-2-9-3-5-11-14(7-9)26-17(15(11)16(21)24)23-18(25)22-10-4-6-12(19)13(20)8-10/h4,6,8-9H,2-3,5,7H2,1H3,(H2,21,24)(H2,22,23,25)
• InChIKey: PKJDKASKWCIUEW-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 84.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	412.34
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 2-[(3,4-dichlorophenyl)carbamoylamino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 2862635) is 2-[(3,4-dichlorophenyl)carbamoylamino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

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

The canonical SMILES for 2-[(3,4-dichlorophenyl)carbamoylamino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CCC1CCc2c(sc(NC(=O)Nc3ccc(Cl)c(Cl)c3)c2C(N)=O)C1.

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

The InChIKey is PKJDKASKWCIUEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl2N3O2S/c1-2-9-3-5-11-14(7-9)26-17(15(11)16(21)24)23-18(25)22-10-4-6-12(19)13(20)8-10/h4,6,8-9H,2-3,5,7H2,1H3,(H2,21,24)(H2,22,23,25).

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

2-[(3,4-dichlorophenyl)carbamoylamino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 412.34 g/mol, XLogP of 5.31, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3,4-dichlorophenyl)carbamoylamino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 2862635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).