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

C28H24ClNO4S2 — CID 175013801

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

1-[4-[2-[5-chloro-3-[1-(4-methylthiophen-3-yl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 175013801) has the molecular formula C28H24ClNO4S2 and a molecular weight of 538.09 g/mol. Its IUPAC name is 1-[4-[2-[5-chloro-3-[1-(4-methylthiophen-3-yl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[4-[2-[5-chloro-3-[1-(4-methylthiophen-3-yl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
• PubChem CID: 175013801
• Molecular Formula: C28H24ClNO4S2
• Molecular Weight: 538.09 g/mol
• Exact Mass: 537.08
• IUPAC Name: 1-[4-[2-[5-chloro-3-[1-(4-methylthiophen-3-yl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
• SMILES: Cc1cscc1C(C)OC(=O)Nc1cc(Cl)sc1-c1ccccc1-c1ccc(C2(C(=O)O)CC2)cc1
• InChI: InChI=1S/C28H24ClNO4S2/c1-16-14-35-15-22(16)17(2)34-27(33)30-23-13-24(29)36-25(23)21-6-4-3-5-20(21)18-7-9-19(10-8-18)28(11-12-28)26(31)32/h3-10,13-15,17H,11-12H2,1-2H3,(H,30,33)(H,31,32)
• InChIKey: XUUYLFIKYIASSB-UHFFFAOYSA-N
• XLogP: 8.53
• TPSA: 75.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.09
LogP ≤ 5	8.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[4-[2-[5-chloro-3-[1-(4-methylthiophen-3-yl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (CID 175013801) is 1-[4-[2-[5-chloro-3-[1-(4-methylthiophen-3-yl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

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

The canonical SMILES for 1-[4-[2-[5-chloro-3-[1-(4-methylthiophen-3-yl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is Cc1cscc1C(C)OC(=O)Nc1cc(Cl)sc1-c1ccccc1-c1ccc(C2(C(=O)O)CC2)cc1.

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

The InChIKey is XUUYLFIKYIASSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClNO4S2/c1-16-14-35-15-22(16)17(2)34-27(33)30-23-13-24(29)36-25(23)21-6-4-3-5-20(21)18-7-9-19(10-8-18)28(11-12-28)26(31)32/h3-10,13-15,17H,11-12H2,1-2H3,(H,30,33)(H,31,32).

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

1-[4-[2-[5-chloro-3-[1-(4-methylthiophen-3-yl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 538.09 g/mol, XLogP of 8.53, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[5-chloro-3-[1-(4-methylthiophen-3-yl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 175013801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).