propyl 2-[(3,4-dichlorophenyl)carbamoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C20H22Cl2N2O3S — CID 4604000

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

propyl 2-[(3,4-dichlorophenyl)carbamoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 4604000) has the molecular formula C20H22Cl2N2O3S and a molecular weight of 441.38 g/mol. Its IUPAC name is propyl 2-[(3,4-dichlorophenyl)carbamoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: propyl 2-[(3,4-dichlorophenyl)carbamoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 4604000
• Molecular Formula: C20H22Cl2N2O3S
• Molecular Weight: 441.38 g/mol
• Exact Mass: 440.07
• IUPAC Name: propyl 2-[(3,4-dichlorophenyl)carbamoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCCOC(=O)c1c(NC(=O)Nc2ccc(Cl)c(Cl)c2)sc2c1CCC(C)C2
• InChI: InChI=1S/C20H22Cl2N2O3S/c1-3-8-27-19(25)17-13-6-4-11(2)9-16(13)28-18(17)24-20(26)23-12-5-7-14(21)15(22)10-12/h5,7,10-11H,3-4,6,8-9H2,1-2H3,(H2,23,24,26)
• InChIKey: HTWNHDYAWPTGNG-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 67.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.38
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of propyl 2-[(3,4-dichlorophenyl)carbamoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 4604000) is propyl 2-[(3,4-dichlorophenyl)carbamoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

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

The canonical SMILES for propyl 2-[(3,4-dichlorophenyl)carbamoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCCOC(=O)c1c(NC(=O)Nc2ccc(Cl)c(Cl)c2)sc2c1CCC(C)C2.

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

The InChIKey is HTWNHDYAWPTGNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl2N2O3S/c1-3-8-27-19(25)17-13-6-4-11(2)9-16(13)28-18(17)24-20(26)23-12-5-7-14(21)15(22)10-12/h5,7,10-11H,3-4,6,8-9H2,1-2H3,(H2,23,24,26).

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

propyl 2-[(3,4-dichlorophenyl)carbamoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 441.38 g/mol, XLogP of 6.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for propyl 2-[(3,4-dichlorophenyl)carbamoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 4604000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).