2-[3-(2-chloro-6-fluorophenyl)prop-2-enoylamino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C21H22ClFN2O2S — CID 4069766

About 2-[3-(2-chloro-6-fluorophenyl)prop-2-enoylamino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-[3-(2-chloro-6-fluorophenyl)prop-2-enoylamino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 4069766) has the molecular formula C21H22ClFN2O2S and a molecular weight of 420.94 g/mol. Its IUPAC name is 2-[3-(2-chloro-6-fluorophenyl)prop-2-enoylamino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: 2-[3-(2-chloro-6-fluorophenyl)prop-2-enoylamino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 4069766
• Molecular Formula: C21H22ClFN2O2S
• Molecular Weight: 420.94 g/mol
• Exact Mass: 420.11
• IUPAC Name: 2-[3-(2-chloro-6-fluorophenyl)prop-2-enoylamino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: CCCC1CCc2c(sc(NC(=O)C=Cc3c(F)cccc3Cl)c2C(N)=O)C1
• InChI: InChI=1S/C21H22ClFN2O2S/c1-2-4-12-7-8-14-17(11-12)28-21(19(14)20(24)27)25-18(26)10-9-13-15(22)5-3-6-16(13)23/h3,5-6,9-10,12H,2,4,7-8,11H2,1H3,(H2,24,27)(H,25,26)
• InChIKey: AABSDCNXDOBVED-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 72.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.94
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-chloro-6-fluorophenyl)prop-2-enoylamino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of 2-[3-(2-chloro-6-fluorophenyl)prop-2-enoylamino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 4069766) is 2-[3-(2-chloro-6-fluorophenyl)prop-2-enoylamino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

What is the SMILES notation for 2-[3-(2-chloro-6-fluorophenyl)prop-2-enoylamino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The canonical SMILES for 2-[3-(2-chloro-6-fluorophenyl)prop-2-enoylamino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CCCC1CCc2c(sc(NC(=O)C=Cc3c(F)cccc3Cl)c2C(N)=O)C1.

What is the InChIKey of 2-[3-(2-chloro-6-fluorophenyl)prop-2-enoylamino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The InChIKey is AABSDCNXDOBVED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFN2O2S/c1-2-4-12-7-8-14-17(11-12)28-21(19(14)20(24)27)25-18(26)10-9-13-15(22)5-3-6-16(13)23/h3,5-6,9-10,12H,2,4,7-8,11H2,1H3,(H2,24,27)(H,25,26).

What are the key properties of 2-[3-(2-chloro-6-fluorophenyl)prop-2-enoylamino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

2-[3-(2-chloro-6-fluorophenyl)prop-2-enoylamino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 420.94 g/mol, XLogP of 5.20, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(2-chloro-6-fluorophenyl)prop-2-enoylamino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 4069766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).