2-[bis(thiophen-2-ylmethyl)sulfamoylamino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid

C25H22Cl2N4O5S3 — CID 11319580

About 2-[bis(thiophen-2-ylmethyl)sulfamoylamino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid

2-[bis(thiophen-2-ylmethyl)sulfamoylamino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid (PubChem CID 11319580) has the molecular formula C25H22Cl2N4O5S3 and a molecular weight of 625.58 g/mol. Its IUPAC name is 2-[bis(thiophen-2-ylmethyl)sulfamoylamino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-[bis(thiophen-2-ylmethyl)sulfamoylamino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid
• PubChem CID: 11319580
• Molecular Formula: C25H22Cl2N4O5S3
• Molecular Weight: 625.58 g/mol
• Exact Mass: 624.01
• IUPAC Name: 2-[bis(thiophen-2-ylmethyl)sulfamoylamino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid
• SMILES: O=C(Nc1ccc(CC(NS(=O)(=O)N(Cc2cccs2)Cc2cccs2)C(=O)O)cc1)c1c(Cl)cncc1Cl
• InChI: InChI=1S/C25H22Cl2N4O5S3/c26-20-12-28-13-21(27)23(20)24(32)29-17-7-5-16(6-8-17)11-22(25(33)34)30-39(35,36)31(14-18-3-1-9-37-18)15-19-4-2-10-38-19/h1-10,12-13,22,30H,11,14-15H2,(H,29,32)(H,33,34)
• InChIKey: NZDULWZSXZUYQH-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 128.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.58
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[bis(thiophen-2-ylmethyl)sulfamoylamino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid?

The IUPAC name of 2-[bis(thiophen-2-ylmethyl)sulfamoylamino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid (CID 11319580) is 2-[bis(thiophen-2-ylmethyl)sulfamoylamino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid.

What is the SMILES notation for 2-[bis(thiophen-2-ylmethyl)sulfamoylamino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid?

The canonical SMILES for 2-[bis(thiophen-2-ylmethyl)sulfamoylamino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid is O=C(Nc1ccc(CC(NS(=O)(=O)N(Cc2cccs2)Cc2cccs2)C(=O)O)cc1)c1c(Cl)cncc1Cl.

What is the InChIKey of 2-[bis(thiophen-2-ylmethyl)sulfamoylamino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid?

The InChIKey is NZDULWZSXZUYQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22Cl2N4O5S3/c26-20-12-28-13-21(27)23(20)24(32)29-17-7-5-16(6-8-17)11-22(25(33)34)30-39(35,36)31(14-18-3-1-9-37-18)15-19-4-2-10-38-19/h1-10,12-13,22,30H,11,14-15H2,(H,29,32)(H,33,34).

What are the key properties of 2-[bis(thiophen-2-ylmethyl)sulfamoylamino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid?

2-[bis(thiophen-2-ylmethyl)sulfamoylamino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid has a molecular weight of 625.58 g/mol, XLogP of 5.30, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[bis(thiophen-2-ylmethyl)sulfamoylamino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid is sourced from PubChem (CID 11319580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).