N-[(E)-(5-chloro-2-ethoxyphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide

C18H14ClN3O4S — CID 124549181

IUPACN-[(E)-(5-chloro-2-ethoxyphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
SMILESCCOc1ccc(Cl)cc1/C=N/NC(=O)c1cc2cc([N+](=O)[O-])ccc2s1
InChIInChI=1S/C18H14ClN3O4S/c1-2-26-15-5-3-13(19)7-12(15)10-20-21-18(23)17-9-11-8-14(22(24)25)4-6-16(11)27-17/h3-10H,2H2,1H3,(H,21,23)/b20-10+
InChIKeyBVLSSSTVVVCCKD-KEBDBYFISA-N
MW403.85 g/mol
LogP4.63
Rot. Bonds6

About N-[(E)-(5-chloro-2-ethoxyphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide

N-[(E)-(5-chloro-2-ethoxyphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide (PubChem CID 124549181) has the molecular formula C18H14ClN3O4S and a molecular weight of 403.85 g/mol. Its IUPAC name is N-[(E)-(5-chloro-2-ethoxyphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(E)-(5-chloro-2-ethoxyphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
PubChem CID124549181
Molecular FormulaC18H14ClN3O4S
Molecular Weight403.85 g/mol
Exact Mass403.04
IUPAC NameN-[(E)-(5-chloro-2-ethoxyphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
SMILESCCOc1ccc(Cl)cc1/C=N/NC(=O)c1cc2cc([N+](=O)[O-])ccc2s1
InChIInChI=1S/C18H14ClN3O4S/c1-2-26-15-5-3-13(19)7-12(15)10-20-21-18(23)17-9-11-8-14(22(24)25)4-6-16(11)27-17/h3-10H,2H2,1H3,(H,21,23)/b20-10+
InChIKeyBVLSSSTVVVCCKD-KEBDBYFISA-N
XLogP4.63
TPSA93.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.85
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-[(Z)-(4-ethoxynaphthalen-1-yl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 6299518
N-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 135684835
4-chloro-N-[(Z)-(2-ethoxy-5-nitrophenyl)methylideneamino]benzamide
CID 5390798
N-[(4-ethoxyphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 5031002
N-[(5-bromo-2-methoxyphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 5104546
N-[(Z)-(5-chloro-2-ethoxyphenyl)methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide
CID 126098927
N-[[2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 4215003
N-[(Z)-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 126389210
N-[(Z)-[4-[(2R)-butan-2-yl]oxy-3-chloro-5-ethoxyphenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 124553303
ethyl 2-[5-bromo-2-methoxy-4-[(Z)-[(5-nitro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetate
CID 126391274
N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 126388933
N-[(Z)-[2-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 6177778

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(5-chloro-2-ethoxyphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[(E)-(5-chloro-2-ethoxyphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide (CID 124549181) is N-[(E)-(5-chloro-2-ethoxyphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[(E)-(5-chloro-2-ethoxyphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[(E)-(5-chloro-2-ethoxyphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide is CCOc1ccc(Cl)cc1/C=N/NC(=O)c1cc2cc([N+](=O)[O-])ccc2s1.
What is the InChIKey of N-[(E)-(5-chloro-2-ethoxyphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide?
The InChIKey is BVLSSSTVVVCCKD-KEBDBYFISA-N. The full InChI is InChI=1S/C18H14ClN3O4S/c1-2-26-15-5-3-13(19)7-12(15)10-20-21-18(23)17-9-11-8-14(22(24)25)4-6-16(11)27-17/h3-10H,2H2,1H3,(H,21,23)/b20-10+.
What are the key properties of N-[(E)-(5-chloro-2-ethoxyphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide?
N-[(E)-(5-chloro-2-ethoxyphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide has a molecular weight of 403.85 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(5-chloro-2-ethoxyphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 124549181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).