1-cyclopropyl-3-[3-fluoro-4-[2-[5-[(2-methylsulfonylethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea

C26H26FN5O4S2 — CID 53476392

IUPAC1-cyclopropyl-3-[3-fluoro-4-[2-[5-[(2-methylsulfonylethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea
SMILESCS(=O)(=O)CCNCc1ccc(-c2cc3nccc(Oc4ccc(NC(=O)NC5CC5)cc4F)c3s2)nc1
InChIInChI=1S/C26H26FN5O4S2/c1-38(34,35)11-10-28-14-16-2-6-20(30-15-16)24-13-21-25(37-24)23(8-9-29-21)36-22-7-5-18(12-19(22)27)32-26(33)31-17-3-4-17/h2,5-9,12-13,15,17,28H,3-4,10-11,14H2,1H3,(H2,31,32,33)
InChIKeySQSKLMYYPRSMPJ-UHFFFAOYSA-N
MW555.66 g/mol
LogP4.71
Rot. Bonds10

About 1-cyclopropyl-3-[3-fluoro-4-[2-[5-[(2-methylsulfonylethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea

1-cyclopropyl-3-[3-fluoro-4-[2-[5-[(2-methylsulfonylethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea (PubChem CID 53476392) has the molecular formula C26H26FN5O4S2 and a molecular weight of 555.66 g/mol. Its IUPAC name is 1-cyclopropyl-3-[3-fluoro-4-[2-[5-[(2-methylsulfonylethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea.

Molecular Properties

Compound Name1-cyclopropyl-3-[3-fluoro-4-[2-[5-[(2-methylsulfonylethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea
PubChem CID53476392
Molecular FormulaC26H26FN5O4S2
Molecular Weight555.66 g/mol
Exact Mass555.14
IUPAC Name1-cyclopropyl-3-[3-fluoro-4-[2-[5-[(2-methylsulfonylethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea
SMILESCS(=O)(=O)CCNCc1ccc(-c2cc3nccc(Oc4ccc(NC(=O)NC5CC5)cc4F)c3s2)nc1
InChIInChI=1S/C26H26FN5O4S2/c1-38(34,35)11-10-28-14-16-2-6-20(30-15-16)24-13-21-25(37-24)23(8-9-29-21)36-22-7-5-18(12-19(22)27)32-26(33)31-17-3-4-17/h2,5-9,12-13,15,17,28H,3-4,10-11,14H2,1H3,(H2,31,32,33)
InChIKeySQSKLMYYPRSMPJ-UHFFFAOYSA-N
XLogP4.71
TPSA122.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.66
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-[3-fluoro-4-[2-[5-[(2-methylsulfonylethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea?
The IUPAC name of 1-cyclopropyl-3-[3-fluoro-4-[2-[5-[(2-methylsulfonylethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea (CID 53476392) is 1-cyclopropyl-3-[3-fluoro-4-[2-[5-[(2-methylsulfonylethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea.
What is the SMILES notation for 1-cyclopropyl-3-[3-fluoro-4-[2-[5-[(2-methylsulfonylethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea?
The canonical SMILES for 1-cyclopropyl-3-[3-fluoro-4-[2-[5-[(2-methylsulfonylethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea is CS(=O)(=O)CCNCc1ccc(-c2cc3nccc(Oc4ccc(NC(=O)NC5CC5)cc4F)c3s2)nc1.
What is the InChIKey of 1-cyclopropyl-3-[3-fluoro-4-[2-[5-[(2-methylsulfonylethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea?
The InChIKey is SQSKLMYYPRSMPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN5O4S2/c1-38(34,35)11-10-28-14-16-2-6-20(30-15-16)24-13-21-25(37-24)23(8-9-29-21)36-22-7-5-18(12-19(22)27)32-26(33)31-17-3-4-17/h2,5-9,12-13,15,17,28H,3-4,10-11,14H2,1H3,(H2,31,32,33).
What are the key properties of 1-cyclopropyl-3-[3-fluoro-4-[2-[5-[(2-methylsulfonylethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea?
1-cyclopropyl-3-[3-fluoro-4-[2-[5-[(2-methylsulfonylethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea has a molecular weight of 555.66 g/mol, XLogP of 4.71, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-[3-fluoro-4-[2-[5-[(2-methylsulfonylethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea is sourced from PubChem (CID 53476392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).