1-[4-[4-[5-chloro-3-[1-(1,2-thiazol-4-yl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

C26H21ClN2O4S2 — CID 76685046

About 1-[4-[4-[5-chloro-3-[1-(1,2-thiazol-4-yl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

1-[4-[4-[5-chloro-3-[1-(1,2-thiazol-4-yl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 76685046) has the molecular formula C26H21ClN2O4S2 and a molecular weight of 525.05 g/mol. Its IUPAC name is 1-[4-[4-[5-chloro-3-[1-(1,2-thiazol-4-yl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[4-[4-[5-chloro-3-[1-(1,2-thiazol-4-yl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
• PubChem CID: 76685046
• Molecular Formula: C26H21ClN2O4S2
• Molecular Weight: 525.05 g/mol
• Exact Mass: 524.06
• IUPAC Name: 1-[4-[4-[5-chloro-3-[1-(1,2-thiazol-4-yl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
• SMILES: CC(OC(=O)Nc1cc(Cl)sc1-c1ccc(-c2ccc(C3(C(=O)O)CC3)cc2)cc1)c1cnsc1
• InChI: InChI=1S/C26H21ClN2O4S2/c1-15(19-13-28-34-14-19)33-25(32)29-21-12-22(27)35-23(21)18-4-2-16(3-5-18)17-6-8-20(9-7-17)26(10-11-26)24(30)31/h2-9,12-15H,10-11H2,1H3,(H,29,32)(H,30,31)
• InChIKey: DZGGTXUQADGTRT-UHFFFAOYSA-N
• XLogP: 7.62
• TPSA: 88.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.05
LogP ≤ 5	7.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[5-chloro-3-[1-(1,2-thiazol-4-yl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?

The IUPAC name of 1-[4-[4-[5-chloro-3-[1-(1,2-thiazol-4-yl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (CID 76685046) is 1-[4-[4-[5-chloro-3-[1-(1,2-thiazol-4-yl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for 1-[4-[4-[5-chloro-3-[1-(1,2-thiazol-4-yl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?

The canonical SMILES for 1-[4-[4-[5-chloro-3-[1-(1,2-thiazol-4-yl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is CC(OC(=O)Nc1cc(Cl)sc1-c1ccc(-c2ccc(C3(C(=O)O)CC3)cc2)cc1)c1cnsc1.

What is the InChIKey of 1-[4-[4-[5-chloro-3-[1-(1,2-thiazol-4-yl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?

The InChIKey is DZGGTXUQADGTRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClN2O4S2/c1-15(19-13-28-34-14-19)33-25(32)29-21-12-22(27)35-23(21)18-4-2-16(3-5-18)17-6-8-20(9-7-17)26(10-11-26)24(30)31/h2-9,12-15H,10-11H2,1H3,(H,29,32)(H,30,31).

What are the key properties of 1-[4-[4-[5-chloro-3-[1-(1,2-thiazol-4-yl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?

1-[4-[4-[5-chloro-3-[1-(1,2-thiazol-4-yl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 525.05 g/mol, XLogP of 7.62, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[5-chloro-3-[1-(1,2-thiazol-4-yl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 76685046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).