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

C28H33FN4O4S — CID 143942998

IUPAC1-(3-acetyl-5-tert-butylthiophen-2-yl)-3-[4-fluoro-3-[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]phenyl]urea
SMILESCC(=O)c1cc(C(C)(C)C)sc1NC(=O)Nc1ccc(F)c(-c2ccc(OCCN3CCOCC3)nc2)c1
InChIInChI=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)
InChIKeyIYPVAYGNFHBGEV-UHFFFAOYSA-N
MW540.66 g/mol
LogP5.80
Rot. Bonds8

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 Name1-(3-acetyl-5-tert-butylthiophen-2-yl)-3-[4-fluoro-3-[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]phenyl]urea
PubChem CID143942998
Molecular FormulaC28H33FN4O4S
Molecular Weight540.66 g/mol
Exact Mass540.22
IUPAC Name1-(3-acetyl-5-tert-butylthiophen-2-yl)-3-[4-fluoro-3-[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]phenyl]urea
SMILESCC(=O)c1cc(C(C)(C)C)sc1NC(=O)Nc1ccc(F)c(-c2ccc(OCCN3CCOCC3)nc2)c1
InChIInChI=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)
InChIKeyIYPVAYGNFHBGEV-UHFFFAOYSA-N
XLogP5.80
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.66
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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).