6-(azetidin-1-yl)-2-[(4-chlorophenyl)carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C19H21ClN4O2S — CID 118307363

About 6-(azetidin-1-yl)-2-[(4-chlorophenyl)carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

6-(azetidin-1-yl)-2-[(4-chlorophenyl)carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 118307363) has the molecular formula C19H21ClN4O2S and a molecular weight of 404.92 g/mol. Its IUPAC name is 6-(azetidin-1-yl)-2-[(4-chlorophenyl)carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: 6-(azetidin-1-yl)-2-[(4-chlorophenyl)carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 118307363
• Molecular Formula: C19H21ClN4O2S
• Molecular Weight: 404.92 g/mol
• Exact Mass: 404.11
• IUPAC Name: 6-(azetidin-1-yl)-2-[(4-chlorophenyl)carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: NC(=O)c1c(NC(=O)Nc2ccc(Cl)cc2)sc2c1CCC(N1CCC1)C2
• InChI: InChI=1S/C19H21ClN4O2S/c20-11-2-4-12(5-3-11)22-19(26)23-18-16(17(21)25)14-7-6-13(10-15(14)27-18)24-8-1-9-24/h2-5,13H,1,6-10H2,(H2,21,25)(H2,22,23,26)
• InChIKey: KZMUPPWLZFWQKZ-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 87.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.92
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 6-(azetidin-1-yl)-2-[(4-chlorophenyl)carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 118307363) is 6-(azetidin-1-yl)-2-[(4-chlorophenyl)carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

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

The canonical SMILES for 6-(azetidin-1-yl)-2-[(4-chlorophenyl)carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is NC(=O)c1c(NC(=O)Nc2ccc(Cl)cc2)sc2c1CCC(N1CCC1)C2.

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

The InChIKey is KZMUPPWLZFWQKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN4O2S/c20-11-2-4-12(5-3-11)22-19(26)23-18-16(17(21)25)14-7-6-13(10-15(14)27-18)24-8-1-9-24/h2-5,13H,1,6-10H2,(H2,21,25)(H2,22,23,26).

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

6-(azetidin-1-yl)-2-[(4-chlorophenyl)carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 404.92 g/mol, XLogP of 3.71, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(azetidin-1-yl)-2-[(4-chlorophenyl)carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 118307363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).