1-N'-[3-fluoro-4-[2-[4-[(2-methylsulfonylethylamino)methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-N-phenylcyclopropane-1,1-dicarboxamide

C34H31FN4O5S2 — CID 25267436

IUPAC1-N'-[3-fluoro-4-[2-[4-[(2-methylsulfonylethylamino)methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-N-phenylcyclopropane-1,1-dicarboxamide
SMILESCS(=O)(=O)CCNCc1ccc(-c2cc3nccc(Oc4ccc(NC(=O)C5(C(=O)Nc6ccccc6)CC5)cc4F)c3s2)cc1
InChIInChI=1S/C34H31FN4O5S2/c1-46(42,43)18-17-36-21-22-7-9-23(10-8-22)30-20-27-31(45-30)29(13-16-37-27)44-28-12-11-25(19-26(28)35)39-33(41)34(14-15-34)32(40)38-24-5-3-2-4-6-24/h2-13,16,19-20,36H,14-15,17-18,21H2,1H3,(H,38,40)(H,39,41)
InChIKeyODGPTSSUCJICHM-UHFFFAOYSA-N
MW658.78 g/mol
LogP6.39
Rot. Bonds12

About 1-N'-[3-fluoro-4-[2-[4-[(2-methylsulfonylethylamino)methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-N-phenylcyclopropane-1,1-dicarboxamide

1-N'-[3-fluoro-4-[2-[4-[(2-methylsulfonylethylamino)methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-N-phenylcyclopropane-1,1-dicarboxamide (PubChem CID 25267436) has the molecular formula C34H31FN4O5S2 and a molecular weight of 658.78 g/mol. Its IUPAC name is 1-N'-[3-fluoro-4-[2-[4-[(2-methylsulfonylethylamino)methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-N-phenylcyclopropane-1,1-dicarboxamide.

Molecular Properties

Compound Name1-N'-[3-fluoro-4-[2-[4-[(2-methylsulfonylethylamino)methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-N-phenylcyclopropane-1,1-dicarboxamide
PubChem CID25267436
Molecular FormulaC34H31FN4O5S2
Molecular Weight658.78 g/mol
Exact Mass658.17
IUPAC Name1-N'-[3-fluoro-4-[2-[4-[(2-methylsulfonylethylamino)methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-N-phenylcyclopropane-1,1-dicarboxamide
SMILESCS(=O)(=O)CCNCc1ccc(-c2cc3nccc(Oc4ccc(NC(=O)C5(C(=O)Nc6ccccc6)CC5)cc4F)c3s2)cc1
InChIInChI=1S/C34H31FN4O5S2/c1-46(42,43)18-17-36-21-22-7-9-23(10-8-22)30-20-27-31(45-30)29(13-16-37-27)44-28-12-11-25(19-26(28)35)39-33(41)34(14-15-34)32(40)38-24-5-3-2-4-6-24/h2-13,16,19-20,36H,14-15,17-18,21H2,1H3,(H,38,40)(H,39,41)
InChIKeyODGPTSSUCJICHM-UHFFFAOYSA-N
XLogP6.39
TPSA126.49 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.78
LogP ≤ 56.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N'-[3-fluoro-4-[2-[4-[(2-methylsulfonylethylamino)methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-N-phenylcyclopropane-1,1-dicarboxamide?
The IUPAC name of 1-N'-[3-fluoro-4-[2-[4-[(2-methylsulfonylethylamino)methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-N-phenylcyclopropane-1,1-dicarboxamide (CID 25267436) is 1-N'-[3-fluoro-4-[2-[4-[(2-methylsulfonylethylamino)methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-N-phenylcyclopropane-1,1-dicarboxamide.
What is the SMILES notation for 1-N'-[3-fluoro-4-[2-[4-[(2-methylsulfonylethylamino)methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-N-phenylcyclopropane-1,1-dicarboxamide?
The canonical SMILES for 1-N'-[3-fluoro-4-[2-[4-[(2-methylsulfonylethylamino)methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-N-phenylcyclopropane-1,1-dicarboxamide is CS(=O)(=O)CCNCc1ccc(-c2cc3nccc(Oc4ccc(NC(=O)C5(C(=O)Nc6ccccc6)CC5)cc4F)c3s2)cc1.
What is the InChIKey of 1-N'-[3-fluoro-4-[2-[4-[(2-methylsulfonylethylamino)methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-N-phenylcyclopropane-1,1-dicarboxamide?
The InChIKey is ODGPTSSUCJICHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31FN4O5S2/c1-46(42,43)18-17-36-21-22-7-9-23(10-8-22)30-20-27-31(45-30)29(13-16-37-27)44-28-12-11-25(19-26(28)35)39-33(41)34(14-15-34)32(40)38-24-5-3-2-4-6-24/h2-13,16,19-20,36H,14-15,17-18,21H2,1H3,(H,38,40)(H,39,41).
What are the key properties of 1-N'-[3-fluoro-4-[2-[4-[(2-methylsulfonylethylamino)methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-N-phenylcyclopropane-1,1-dicarboxamide?
1-N'-[3-fluoro-4-[2-[4-[(2-methylsulfonylethylamino)methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-N-phenylcyclopropane-1,1-dicarboxamide has a molecular weight of 658.78 g/mol, XLogP of 6.39, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-[3-fluoro-4-[2-[4-[(2-methylsulfonylethylamino)methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-N-phenylcyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 25267436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).