[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]thiourea

C23H22FN5O2S2 — CID 25270582

IUPAC[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]thiourea
SMILESCOCCNCc1ccc(-c2cc3nccc(Oc4ccc(NC(N)=S)cc4F)c3s2)nc1
InChIInChI=1S/C23H22FN5O2S2/c1-30-9-8-26-12-14-2-4-17(28-13-14)21-11-18-22(33-21)20(6-7-27-18)31-19-5-3-15(10-16(19)24)29-23(25)32/h2-7,10-11,13,26H,8-9,12H2,1H3,(H3,25,29,32)
InChIKeyYQWAMUQVAQITEN-UHFFFAOYSA-N
MW483.59 g/mol
LogP4.68
Rot. Bonds9

About [3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]thiourea

[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]thiourea (PubChem CID 25270582) has the molecular formula C23H22FN5O2S2 and a molecular weight of 483.59 g/mol. Its IUPAC name is [3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]thiourea.

Molecular Properties

Compound Name[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]thiourea
PubChem CID25270582
Molecular FormulaC23H22FN5O2S2
Molecular Weight483.59 g/mol
Exact Mass483.12
IUPAC Name[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]thiourea
SMILESCOCCNCc1ccc(-c2cc3nccc(Oc4ccc(NC(N)=S)cc4F)c3s2)nc1
InChIInChI=1S/C23H22FN5O2S2/c1-30-9-8-26-12-14-2-4-17(28-13-14)21-11-18-22(33-21)20(6-7-27-18)31-19-5-3-15(10-16(19)24)29-23(25)32/h2-7,10-11,13,26H,8-9,12H2,1H3,(H3,25,29,32)
InChIKeyYQWAMUQVAQITEN-UHFFFAOYSA-N
XLogP4.68
TPSA94.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.59
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]thiourea?
The IUPAC name of [3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]thiourea (CID 25270582) is [3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]thiourea.
What is the SMILES notation for [3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]thiourea?
The canonical SMILES for [3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]thiourea is COCCNCc1ccc(-c2cc3nccc(Oc4ccc(NC(N)=S)cc4F)c3s2)nc1.
What is the InChIKey of [3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]thiourea?
The InChIKey is YQWAMUQVAQITEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5O2S2/c1-30-9-8-26-12-14-2-4-17(28-13-14)21-11-18-22(33-21)20(6-7-27-18)31-19-5-3-15(10-16(19)24)29-23(25)32/h2-7,10-11,13,26H,8-9,12H2,1H3,(H3,25,29,32).
What are the key properties of [3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]thiourea?
[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]thiourea has a molecular weight of 483.59 g/mol, XLogP of 4.68, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]thiourea is sourced from PubChem (CID 25270582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).