2-(4-bromophenyl)-4-[(6-methoxy-3,4-dihydro-2H-chromene-3-carbonyl)amino]thiophene-3-carboxylic acid

C22H18BrNO5S — CID 58191164

About 2-(4-bromophenyl)-4-[(6-methoxy-3,4-dihydro-2H-chromene-3-carbonyl)amino]thiophene-3-carboxylic acid

2-(4-bromophenyl)-4-[(6-methoxy-3,4-dihydro-2H-chromene-3-carbonyl)amino]thiophene-3-carboxylic acid (PubChem CID 58191164) has the molecular formula C22H18BrNO5S and a molecular weight of 488.36 g/mol. Its IUPAC name is 2-(4-bromophenyl)-4-[(6-methoxy-3,4-dihydro-2H-chromene-3-carbonyl)amino]thiophene-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-(4-bromophenyl)-4-[(6-methoxy-3,4-dihydro-2H-chromene-3-carbonyl)amino]thiophene-3-carboxylic acid
• PubChem CID: 58191164
• Molecular Formula: C22H18BrNO5S
• Molecular Weight: 488.36 g/mol
• Exact Mass: 487.01
• IUPAC Name: 2-(4-bromophenyl)-4-[(6-methoxy-3,4-dihydro-2H-chromene-3-carbonyl)amino]thiophene-3-carboxylic acid
• SMILES: COc1ccc2c(c1)CC(C(=O)Nc1csc(-c3ccc(Br)cc3)c1C(=O)O)CO2
• InChI: InChI=1S/C22H18BrNO5S/c1-28-16-6-7-18-13(9-16)8-14(10-29-18)21(25)24-17-11-30-20(19(17)22(26)27)12-2-4-15(23)5-3-12/h2-7,9,11,14H,8,10H2,1H3,(H,24,25)(H,26,27)
• InChIKey: NZJWIUZATDCABS-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 84.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.36
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-4-[(6-methoxy-3,4-dihydro-2H-chromene-3-carbonyl)amino]thiophene-3-carboxylic acid?

The IUPAC name of 2-(4-bromophenyl)-4-[(6-methoxy-3,4-dihydro-2H-chromene-3-carbonyl)amino]thiophene-3-carboxylic acid (CID 58191164) is 2-(4-bromophenyl)-4-[(6-methoxy-3,4-dihydro-2H-chromene-3-carbonyl)amino]thiophene-3-carboxylic acid.

What is the SMILES notation for 2-(4-bromophenyl)-4-[(6-methoxy-3,4-dihydro-2H-chromene-3-carbonyl)amino]thiophene-3-carboxylic acid?

The canonical SMILES for 2-(4-bromophenyl)-4-[(6-methoxy-3,4-dihydro-2H-chromene-3-carbonyl)amino]thiophene-3-carboxylic acid is COc1ccc2c(c1)CC(C(=O)Nc1csc(-c3ccc(Br)cc3)c1C(=O)O)CO2.

What is the InChIKey of 2-(4-bromophenyl)-4-[(6-methoxy-3,4-dihydro-2H-chromene-3-carbonyl)amino]thiophene-3-carboxylic acid?

The InChIKey is NZJWIUZATDCABS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrNO5S/c1-28-16-6-7-18-13(9-16)8-14(10-29-18)21(25)24-17-11-30-20(19(17)22(26)27)12-2-4-15(23)5-3-12/h2-7,9,11,14H,8,10H2,1H3,(H,24,25)(H,26,27).

What are the key properties of 2-(4-bromophenyl)-4-[(6-methoxy-3,4-dihydro-2H-chromene-3-carbonyl)amino]thiophene-3-carboxylic acid?

2-(4-bromophenyl)-4-[(6-methoxy-3,4-dihydro-2H-chromene-3-carbonyl)amino]thiophene-3-carboxylic acid has a molecular weight of 488.36 g/mol, XLogP of 5.07, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-bromophenyl)-4-[(6-methoxy-3,4-dihydro-2H-chromene-3-carbonyl)amino]thiophene-3-carboxylic acid is sourced from PubChem (CID 58191164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).