2-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-(5-sulfamoylthiophen-2-yl)pyrimidin-5-yl]ethyl acetate

C18H20N6O4S2 — CID 50943863

About 2-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-(5-sulfamoylthiophen-2-yl)pyrimidin-5-yl]ethyl acetate

2-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-(5-sulfamoylthiophen-2-yl)pyrimidin-5-yl]ethyl acetate (PubChem CID 50943863) has the molecular formula C18H20N6O4S2 and a molecular weight of 448.53 g/mol. Its IUPAC name is 2-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-(5-sulfamoylthiophen-2-yl)pyrimidin-5-yl]ethyl acetate.

Molecular Properties

• Compound Name: 2-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-(5-sulfamoylthiophen-2-yl)pyrimidin-5-yl]ethyl acetate
• PubChem CID: 50943863
• Molecular Formula: C18H20N6O4S2
• Molecular Weight: 448.53 g/mol
• Exact Mass: 448.10
• IUPAC Name: 2-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-(5-sulfamoylthiophen-2-yl)pyrimidin-5-yl]ethyl acetate
• SMILES: CC(=O)OCCc1cnc(-c2ccc(S(N)(=O)=O)s2)nc1Nc1cc(C2CC2)[nH]n1
• InChI: InChI=1S/C18H20N6O4S2/c1-10(25)28-7-6-12-9-20-18(14-4-5-16(29-14)30(19,26)27)22-17(12)21-15-8-13(23-24-15)11-2-3-11/h4-5,8-9,11H,2-3,6-7H2,1H3,(H2,19,26,27)(H2,20,21,22,23,24)
• InChIKey: YKXKXLHKJSKAPJ-UHFFFAOYSA-N
• XLogP: 2.30
• TPSA: 152.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.53
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-(5-sulfamoylthiophen-2-yl)pyrimidin-5-yl]ethyl acetate?

The IUPAC name of 2-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-(5-sulfamoylthiophen-2-yl)pyrimidin-5-yl]ethyl acetate (CID 50943863) is 2-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-(5-sulfamoylthiophen-2-yl)pyrimidin-5-yl]ethyl acetate.

What is the SMILES notation for 2-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-(5-sulfamoylthiophen-2-yl)pyrimidin-5-yl]ethyl acetate?

The canonical SMILES for 2-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-(5-sulfamoylthiophen-2-yl)pyrimidin-5-yl]ethyl acetate is CC(=O)OCCc1cnc(-c2ccc(S(N)(=O)=O)s2)nc1Nc1cc(C2CC2)[nH]n1.

What is the InChIKey of 2-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-(5-sulfamoylthiophen-2-yl)pyrimidin-5-yl]ethyl acetate?

The InChIKey is YKXKXLHKJSKAPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O4S2/c1-10(25)28-7-6-12-9-20-18(14-4-5-16(29-14)30(19,26)27)22-17(12)21-15-8-13(23-24-15)11-2-3-11/h4-5,8-9,11H,2-3,6-7H2,1H3,(H2,19,26,27)(H2,20,21,22,23,24).

What are the key properties of 2-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-(5-sulfamoylthiophen-2-yl)pyrimidin-5-yl]ethyl acetate?

2-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-(5-sulfamoylthiophen-2-yl)pyrimidin-5-yl]ethyl acetate has a molecular weight of 448.53 g/mol, XLogP of 2.30, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-(5-sulfamoylthiophen-2-yl)pyrimidin-5-yl]ethyl acetate is sourced from PubChem (CID 50943863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).