N-[(3-bromo-2-hydroxy-6,7,8,9-tetrahydrodibenzofuran-1-yl)methylideneamino]-3-hydroxy-1-benzothiophene-2-carboxamide

C22H17BrN2O4S — CID 2311570

IUPACN-[(3-bromo-2-hydroxy-6,7,8,9-tetrahydrodibenzofuran-1-yl)methylideneamino]-3-hydroxy-1-benzothiophene-2-carboxamide
SMILESO=C(NN=Cc1c(O)c(Br)cc2oc3c(c12)CCCC3)c1sc2ccccc2c1O
InChIInChI=1S/C22H17BrN2O4S/c23-14-9-16-18(11-5-1-3-7-15(11)29-16)13(19(14)26)10-24-25-22(28)21-20(27)12-6-2-4-8-17(12)30-21/h2,4,6,8-10,26-27H,1,3,5,7H2,(H,25,28)
InChIKeyXZDVUTKIGIXGAN-UHFFFAOYSA-N
MW485.36 g/mol
LogP5.46
Rot. Bonds3

About N-[(3-bromo-2-hydroxy-6,7,8,9-tetrahydrodibenzofuran-1-yl)methylideneamino]-3-hydroxy-1-benzothiophene-2-carboxamide

N-[(3-bromo-2-hydroxy-6,7,8,9-tetrahydrodibenzofuran-1-yl)methylideneamino]-3-hydroxy-1-benzothiophene-2-carboxamide (PubChem CID 2311570) has the molecular formula C22H17BrN2O4S and a molecular weight of 485.36 g/mol. Its IUPAC name is N-[(3-bromo-2-hydroxy-6,7,8,9-tetrahydrodibenzofuran-1-yl)methylideneamino]-3-hydroxy-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(3-bromo-2-hydroxy-6,7,8,9-tetrahydrodibenzofuran-1-yl)methylideneamino]-3-hydroxy-1-benzothiophene-2-carboxamide
PubChem CID2311570
Molecular FormulaC22H17BrN2O4S
Molecular Weight485.36 g/mol
Exact Mass484.01
IUPAC NameN-[(3-bromo-2-hydroxy-6,7,8,9-tetrahydrodibenzofuran-1-yl)methylideneamino]-3-hydroxy-1-benzothiophene-2-carboxamide
SMILESO=C(NN=Cc1c(O)c(Br)cc2oc3c(c12)CCCC3)c1sc2ccccc2c1O
InChIInChI=1S/C22H17BrN2O4S/c23-14-9-16-18(11-5-1-3-7-15(11)29-16)13(19(14)26)10-24-25-22(28)21-20(27)12-6-2-4-8-17(12)30-21/h2,4,6,8-10,26-27H,1,3,5,7H2,(H,25,28)
InChIKeyXZDVUTKIGIXGAN-UHFFFAOYSA-N
XLogP5.46
TPSA95.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.36
LogP ≤ 55.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-hydroxy-1-benzothiophene-2-carboxamide
CID 136791215
3-bromo-1-[(E)-hydroxyiminomethyl]-6,7,8,9-tetrahydrodibenzofuran-2-ol
CID 135490147
N-[(E)-(2-hydroxy-3-nitro-6,7,8,9-tetrahydrodibenzofuran-1-yl)methylideneamino]naphthalene-1-carboxamide
CID 135648550
3,6-dichloro-N-[(E)-(2-hydroxy-6,7,8,9-tetrahydrodibenzofuran-1-yl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 135822006
N-[(E)-(2-hydroxy-6,7,8,9-tetrahydrodibenzofuran-1-yl)methylideneamino]-2-phenoxyacetamide
CID 135691005
N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-3-chloro-1-benzothiophene-2-carboxamide
CID 135644233
(2R)-2-[(E)-(4-bromophenyl)methylideneamino]oxy-N-[(Z)-(2-hydroxy-3-nitro-6,7,8,9-tetrahydrodibenzofuran-1-yl)methylideneamino]propanamide
CID 136886622
N-[(E)-(3-bromo-2-hydroxynaphthalen-1-yl)methylideneamino]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)benzamide
CID 137060036
2-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-N-[(Z)-(2-hydroxy-3-iodo-6,7,8,9-tetrahydrodibenzofuran-1-yl)methylideneamino]acetamide
CID 171977213
3-chloro-N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 135615009
3-chloro-N-[(Z)-(2-chloro-1H-indol-3-yl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 136689728
[4-[[(5-bromofuran-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 4670241

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-2-hydroxy-6,7,8,9-tetrahydrodibenzofuran-1-yl)methylideneamino]-3-hydroxy-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[(3-bromo-2-hydroxy-6,7,8,9-tetrahydrodibenzofuran-1-yl)methylideneamino]-3-hydroxy-1-benzothiophene-2-carboxamide (CID 2311570) is N-[(3-bromo-2-hydroxy-6,7,8,9-tetrahydrodibenzofuran-1-yl)methylideneamino]-3-hydroxy-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[(3-bromo-2-hydroxy-6,7,8,9-tetrahydrodibenzofuran-1-yl)methylideneamino]-3-hydroxy-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[(3-bromo-2-hydroxy-6,7,8,9-tetrahydrodibenzofuran-1-yl)methylideneamino]-3-hydroxy-1-benzothiophene-2-carboxamide is O=C(NN=Cc1c(O)c(Br)cc2oc3c(c12)CCCC3)c1sc2ccccc2c1O.
What is the InChIKey of N-[(3-bromo-2-hydroxy-6,7,8,9-tetrahydrodibenzofuran-1-yl)methylideneamino]-3-hydroxy-1-benzothiophene-2-carboxamide?
The InChIKey is XZDVUTKIGIXGAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrN2O4S/c23-14-9-16-18(11-5-1-3-7-15(11)29-16)13(19(14)26)10-24-25-22(28)21-20(27)12-6-2-4-8-17(12)30-21/h2,4,6,8-10,26-27H,1,3,5,7H2,(H,25,28).
What are the key properties of N-[(3-bromo-2-hydroxy-6,7,8,9-tetrahydrodibenzofuran-1-yl)methylideneamino]-3-hydroxy-1-benzothiophene-2-carboxamide?
N-[(3-bromo-2-hydroxy-6,7,8,9-tetrahydrodibenzofuran-1-yl)methylideneamino]-3-hydroxy-1-benzothiophene-2-carboxamide has a molecular weight of 485.36 g/mol, XLogP of 5.46, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-2-hydroxy-6,7,8,9-tetrahydrodibenzofuran-1-yl)methylideneamino]-3-hydroxy-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 2311570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).