1-[4-[4-amino-7-(furan-3-yl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea

C25H17F3N4O2S — CID 18451201

IUPAC1-[4-[4-amino-7-(furan-3-yl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESNc1ncc(-c2ccoc2)c2scc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)c12
InChIInChI=1S/C25H17F3N4O2S/c26-25(27,28)16-2-1-3-18(10-16)32-24(33)31-17-6-4-14(5-7-17)20-13-35-22-19(15-8-9-34-12-15)11-30-23(29)21(20)22/h1-13H,(H2,29,30)(H2,31,32,33)
InChIKeyFCHWTSOYHLKDOF-UHFFFAOYSA-N
MW494.50 g/mol
LogP7.47
Rot. Bonds4

About 1-[4-[4-amino-7-(furan-3-yl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[4-[4-amino-7-(furan-3-yl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 18451201) has the molecular formula C25H17F3N4O2S and a molecular weight of 494.50 g/mol. Its IUPAC name is 1-[4-[4-amino-7-(furan-3-yl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[4-amino-7-(furan-3-yl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID18451201
Molecular FormulaC25H17F3N4O2S
Molecular Weight494.50 g/mol
Exact Mass494.10
IUPAC Name1-[4-[4-amino-7-(furan-3-yl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESNc1ncc(-c2ccoc2)c2scc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)c12
InChIInChI=1S/C25H17F3N4O2S/c26-25(27,28)16-2-1-3-18(10-16)32-24(33)31-17-6-4-14(5-7-17)20-13-35-22-19(15-8-9-34-12-15)11-30-23(29)21(20)22/h1-13H,(H2,29,30)(H2,31,32,33)
InChIKeyFCHWTSOYHLKDOF-UHFFFAOYSA-N
XLogP7.47
TPSA93.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.50
LogP ≤ 57.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-amino-7-(furan-3-yl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-[4-amino-7-(furan-3-yl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 18451201) is 1-[4-[4-amino-7-(furan-3-yl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-[4-amino-7-(furan-3-yl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-[4-amino-7-(furan-3-yl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea is Nc1ncc(-c2ccoc2)c2scc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)c12.
What is the InChIKey of 1-[4-[4-amino-7-(furan-3-yl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is FCHWTSOYHLKDOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F3N4O2S/c26-25(27,28)16-2-1-3-18(10-16)32-24(33)31-17-6-4-14(5-7-17)20-13-35-22-19(15-8-9-34-12-15)11-30-23(29)21(20)22/h1-13H,(H2,29,30)(H2,31,32,33).
What are the key properties of 1-[4-[4-amino-7-(furan-3-yl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[4-[4-amino-7-(furan-3-yl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 494.50 g/mol, XLogP of 7.47, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-amino-7-(furan-3-yl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 18451201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).