1-(3-acetyl-5-tert-butylthiophen-2-yl)-3-[4-fluoro-3-[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]phenyl]urea

C28H33FN4O4S — CID 143942998

About 1-(3-acetyl-5-tert-butylthiophen-2-yl)-3-[4-fluoro-3-[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]phenyl]urea

1-(3-acetyl-5-tert-butylthiophen-2-yl)-3-[4-fluoro-3-[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]phenyl]urea (PubChem CID 143942998) has the molecular formula C28H33FN4O4S and a molecular weight of 540.66 g/mol. Its IUPAC name is 1-(3-acetyl-5-tert-butylthiophen-2-yl)-3-[4-fluoro-3-[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]phenyl]urea.

Molecular Properties

• Compound Name: 1-(3-acetyl-5-tert-butylthiophen-2-yl)-3-[4-fluoro-3-[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]phenyl]urea
• PubChem CID: 143942998
• Molecular Formula: C28H33FN4O4S
• Molecular Weight: 540.66 g/mol
• Exact Mass: 540.22
• IUPAC Name: 1-(3-acetyl-5-tert-butylthiophen-2-yl)-3-[4-fluoro-3-[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]phenyl]urea
• SMILES: CC(=O)c1cc(C(C)(C)C)sc1NC(=O)Nc1ccc(F)c(-c2ccc(OCCN3CCOCC3)nc2)c1
• InChI: InChI=1S/C28H33FN4O4S/c1-18(34)21-16-24(28(2,3)4)38-26(21)32-27(35)31-20-6-7-23(29)22(15-20)19-5-8-25(30-17-19)37-14-11-33-9-12-36-13-10-33/h5-8,15-17H,9-14H2,1-4H3,(H2,31,32,35)
• InChIKey: IYPVAYGNFHBGEV-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 92.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.66
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(3-acetyl-5-tert-butylthiophen-2-yl)-3-[4-fluoro-3-[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]phenyl]urea?

The IUPAC name of 1-(3-acetyl-5-tert-butylthiophen-2-yl)-3-[4-fluoro-3-[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]phenyl]urea (CID 143942998) is 1-(3-acetyl-5-tert-butylthiophen-2-yl)-3-[4-fluoro-3-[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]phenyl]urea.

What is the SMILES notation for 1-(3-acetyl-5-tert-butylthiophen-2-yl)-3-[4-fluoro-3-[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]phenyl]urea?

The canonical SMILES for 1-(3-acetyl-5-tert-butylthiophen-2-yl)-3-[4-fluoro-3-[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]phenyl]urea is CC(=O)c1cc(C(C)(C)C)sc1NC(=O)Nc1ccc(F)c(-c2ccc(OCCN3CCOCC3)nc2)c1.

What is the InChIKey of 1-(3-acetyl-5-tert-butylthiophen-2-yl)-3-[4-fluoro-3-[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]phenyl]urea?

The InChIKey is IYPVAYGNFHBGEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN4O4S/c1-18(34)21-16-24(28(2,3)4)38-26(21)32-27(35)31-20-6-7-23(29)22(15-20)19-5-8-25(30-17-19)37-14-11-33-9-12-36-13-10-33/h5-8,15-17H,9-14H2,1-4H3,(H2,31,32,35).

What are the key properties of 1-(3-acetyl-5-tert-butylthiophen-2-yl)-3-[4-fluoro-3-[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]phenyl]urea?

1-(3-acetyl-5-tert-butylthiophen-2-yl)-3-[4-fluoro-3-[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]phenyl]urea has a molecular weight of 540.66 g/mol, XLogP of 5.80, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-acetyl-5-tert-butylthiophen-2-yl)-3-[4-fluoro-3-[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]phenyl]urea is sourced from PubChem (CID 143942998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).