3-chloro-N-[(E)-(2-hydroxy-6-nitronaphthalen-1-yl)methylideneamino]-1-benzothiophene-2-carboxamide

C20H12ClN3O4S — CID 135822128

IUPAC3-chloro-N-[(E)-(2-hydroxy-6-nitronaphthalen-1-yl)methylideneamino]-1-benzothiophene-2-carboxamide
SMILESO=C(N/N=C/c1c(O)ccc2cc([N+](=O)[O-])ccc12)c1sc2ccccc2c1Cl
InChIInChI=1S/C20H12ClN3O4S/c21-18-14-3-1-2-4-17(14)29-19(18)20(26)23-22-10-15-13-7-6-12(24(27)28)9-11(13)5-8-16(15)25/h1-10,25H,(H,23,26)/b22-10+
InChIKeyODOBQHDHRTUVIG-LSHDLFTRSA-N
MW425.85 g/mol
LogP5.09
Rot. Bonds4

About 3-chloro-N-[(E)-(2-hydroxy-6-nitronaphthalen-1-yl)methylideneamino]-1-benzothiophene-2-carboxamide

3-chloro-N-[(E)-(2-hydroxy-6-nitronaphthalen-1-yl)methylideneamino]-1-benzothiophene-2-carboxamide (PubChem CID 135822128) has the molecular formula C20H12ClN3O4S and a molecular weight of 425.85 g/mol. Its IUPAC name is 3-chloro-N-[(E)-(2-hydroxy-6-nitronaphthalen-1-yl)methylideneamino]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[(E)-(2-hydroxy-6-nitronaphthalen-1-yl)methylideneamino]-1-benzothiophene-2-carboxamide
PubChem CID135822128
Molecular FormulaC20H12ClN3O4S
Molecular Weight425.85 g/mol
Exact Mass425.02
IUPAC Name3-chloro-N-[(E)-(2-hydroxy-6-nitronaphthalen-1-yl)methylideneamino]-1-benzothiophene-2-carboxamide
SMILESO=C(N/N=C/c1c(O)ccc2cc([N+](=O)[O-])ccc12)c1sc2ccccc2c1Cl
InChIInChI=1S/C20H12ClN3O4S/c21-18-14-3-1-2-4-17(14)29-19(18)20(26)23-22-10-15-13-7-6-12(24(27)28)9-11(13)5-8-16(15)25/h1-10,25H,(H,23,26)/b22-10+
InChIKeyODOBQHDHRTUVIG-LSHDLFTRSA-N
XLogP5.09
TPSA104.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.85
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-3-chloro-1-benzothiophene-2-carboxamide
CID 135644233
3-chloro-N-[(2-nitrophenyl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 4319097
3-chloro-N-[(3,4-dihydroxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 899677
2-hydroxy-N-[(Z)-(2-hydroxy-6-nitronaphthalen-1-yl)methylideneamino]-2,2-diphenylacetamide
CID 135890916
3-chloro-N-[[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]-1-benzothiophene-2-carboxamide
CID 1420431
3-chloro-N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 135615009
3-chloro-N-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 6018383
3-chloro-N-[(4-chloro-3-nitrophenyl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 4134979
3-chloro-N-[(E)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 135578335
3-chloro-N-[(Z)-(2-chloro-1H-indol-3-yl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 136689728
3-chloro-N-[(2-chloro-5-nitrophenyl)methylideneamino]-6-methoxy-1-benzothiophene-2-carboxamide
CID 4150525
3-chloro-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 135688769

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(E)-(2-hydroxy-6-nitronaphthalen-1-yl)methylideneamino]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[(E)-(2-hydroxy-6-nitronaphthalen-1-yl)methylideneamino]-1-benzothiophene-2-carboxamide (CID 135822128) is 3-chloro-N-[(E)-(2-hydroxy-6-nitronaphthalen-1-yl)methylideneamino]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[(E)-(2-hydroxy-6-nitronaphthalen-1-yl)methylideneamino]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[(E)-(2-hydroxy-6-nitronaphthalen-1-yl)methylideneamino]-1-benzothiophene-2-carboxamide is O=C(N/N=C/c1c(O)ccc2cc([N+](=O)[O-])ccc12)c1sc2ccccc2c1Cl.
What is the InChIKey of 3-chloro-N-[(E)-(2-hydroxy-6-nitronaphthalen-1-yl)methylideneamino]-1-benzothiophene-2-carboxamide?
The InChIKey is ODOBQHDHRTUVIG-LSHDLFTRSA-N. The full InChI is InChI=1S/C20H12ClN3O4S/c21-18-14-3-1-2-4-17(14)29-19(18)20(26)23-22-10-15-13-7-6-12(24(27)28)9-11(13)5-8-16(15)25/h1-10,25H,(H,23,26)/b22-10+.
What are the key properties of 3-chloro-N-[(E)-(2-hydroxy-6-nitronaphthalen-1-yl)methylideneamino]-1-benzothiophene-2-carboxamide?
3-chloro-N-[(E)-(2-hydroxy-6-nitronaphthalen-1-yl)methylideneamino]-1-benzothiophene-2-carboxamide has a molecular weight of 425.85 g/mol, XLogP of 5.09, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(E)-(2-hydroxy-6-nitronaphthalen-1-yl)methylideneamino]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 135822128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).