N-[4-fluoro-3-[[6-(pyridin-2-ylmethoxy)-1-benzothiophene-2-carbonyl]amino]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C30H22FN3O5S — CID 169229454

IUPACN-[4-fluoro-3-[[6-(pyridin-2-ylmethoxy)-1-benzothiophene-2-carbonyl]amino]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESO=C(Nc1ccc(F)c(NC(=O)c2cc3ccc(OCc4ccccn4)cc3s2)c1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C30H22FN3O5S/c31-23-8-6-20(33-29(35)19-5-9-25-26(13-19)38-12-11-37-25)15-24(23)34-30(36)28-14-18-4-7-22(16-27(18)40-28)39-17-21-3-1-2-10-32-21/h1-10,13-16H,11-12,17H2,(H,33,35)(H,34,36)
InChIKeyCZBQSNPQWZRPFG-UHFFFAOYSA-N
MW555.59 g/mol
LogP6.29
Rot. Bonds7

About N-[4-fluoro-3-[[6-(pyridin-2-ylmethoxy)-1-benzothiophene-2-carbonyl]amino]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-[4-fluoro-3-[[6-(pyridin-2-ylmethoxy)-1-benzothiophene-2-carbonyl]amino]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 169229454) has the molecular formula C30H22FN3O5S and a molecular weight of 555.59 g/mol. Its IUPAC name is N-[4-fluoro-3-[[6-(pyridin-2-ylmethoxy)-1-benzothiophene-2-carbonyl]amino]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-[4-fluoro-3-[[6-(pyridin-2-ylmethoxy)-1-benzothiophene-2-carbonyl]amino]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID169229454
Molecular FormulaC30H22FN3O5S
Molecular Weight555.59 g/mol
Exact Mass555.13
IUPAC NameN-[4-fluoro-3-[[6-(pyridin-2-ylmethoxy)-1-benzothiophene-2-carbonyl]amino]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESO=C(Nc1ccc(F)c(NC(=O)c2cc3ccc(OCc4ccccn4)cc3s2)c1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C30H22FN3O5S/c31-23-8-6-20(33-29(35)19-5-9-25-26(13-19)38-12-11-37-25)15-24(23)34-30(36)28-14-18-4-7-22(16-27(18)40-28)39-17-21-3-1-2-10-32-21/h1-10,13-16H,11-12,17H2,(H,33,35)(H,34,36)
InChIKeyCZBQSNPQWZRPFG-UHFFFAOYSA-N
XLogP6.29
TPSA98.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.59
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-3-[[6-(pyridin-2-ylmethoxy)-1-benzothiophene-2-carbonyl]amino]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-[4-fluoro-3-[[6-(pyridin-2-ylmethoxy)-1-benzothiophene-2-carbonyl]amino]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 169229454) is N-[4-fluoro-3-[[6-(pyridin-2-ylmethoxy)-1-benzothiophene-2-carbonyl]amino]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-[4-fluoro-3-[[6-(pyridin-2-ylmethoxy)-1-benzothiophene-2-carbonyl]amino]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-[4-fluoro-3-[[6-(pyridin-2-ylmethoxy)-1-benzothiophene-2-carbonyl]amino]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is O=C(Nc1ccc(F)c(NC(=O)c2cc3ccc(OCc4ccccn4)cc3s2)c1)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[4-fluoro-3-[[6-(pyridin-2-ylmethoxy)-1-benzothiophene-2-carbonyl]amino]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is CZBQSNPQWZRPFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22FN3O5S/c31-23-8-6-20(33-29(35)19-5-9-25-26(13-19)38-12-11-37-25)15-24(23)34-30(36)28-14-18-4-7-22(16-27(18)40-28)39-17-21-3-1-2-10-32-21/h1-10,13-16H,11-12,17H2,(H,33,35)(H,34,36).
What are the key properties of N-[4-fluoro-3-[[6-(pyridin-2-ylmethoxy)-1-benzothiophene-2-carbonyl]amino]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-[4-fluoro-3-[[6-(pyridin-2-ylmethoxy)-1-benzothiophene-2-carbonyl]amino]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 555.59 g/mol, XLogP of 6.29, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-3-[[6-(pyridin-2-ylmethoxy)-1-benzothiophene-2-carbonyl]amino]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 169229454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).