[4-[[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate

C24H16ClN3O6S — CID 3396585

IUPAC[4-[[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate
SMILESCOc1ccc2c(Cl)c(C(=O)Oc3ccc(C=NNC(=O)c4ccc([N+](=O)[O-])cc4)cc3)sc2c1
InChIInChI=1S/C24H16ClN3O6S/c1-33-18-10-11-19-20(12-18)35-22(21(19)25)24(30)34-17-8-2-14(3-9-17)13-26-27-23(29)15-4-6-16(7-5-15)28(31)32/h2-13H,1H3,(H,27,29)
InChIKeyYRTRYYGNUYPKGV-UHFFFAOYSA-N
MW509.93 g/mol
LogP5.45
Rot. Bonds7

About [4-[[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate

[4-[[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate (PubChem CID 3396585) has the molecular formula C24H16ClN3O6S and a molecular weight of 509.93 g/mol. Its IUPAC name is [4-[[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[4-[[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate
PubChem CID3396585
Molecular FormulaC24H16ClN3O6S
Molecular Weight509.93 g/mol
Exact Mass509.04
IUPAC Name[4-[[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate
SMILESCOc1ccc2c(Cl)c(C(=O)Oc3ccc(C=NNC(=O)c4ccc([N+](=O)[O-])cc4)cc3)sc2c1
InChIInChI=1S/C24H16ClN3O6S/c1-33-18-10-11-19-20(12-18)35-22(21(19)25)24(30)34-17-8-2-14(3-9-17)13-26-27-23(29)15-4-6-16(7-5-15)28(31)32/h2-13H,1H3,(H,27,29)
InChIKeyYRTRYYGNUYPKGV-UHFFFAOYSA-N
XLogP5.45
TPSA120.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.93
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[[(4-methylbenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate
CID 4135162
[4-[(Z)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate
CID 6025019
[4-[(Z)-[(3-methylbenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate
CID 6297118
[3-[[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 3694918
3-chloro-6-methoxy-N-[(Z)-(3-nitrophenyl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 6018443
3-chloro-N-[(2-chloro-5-nitrophenyl)methylideneamino]-6-methoxy-1-benzothiophene-2-carboxamide
CID 4150525
[4-[[2-(4-nitrophenoxy)propanoylhydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 4116942
[4-[[(4-hydroxybenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 2247457
[4-[[[2-(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate
CID 3616654
[3-[[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 4063809
[4-[[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 3-(4-nitrophenyl)prop-2-enoate
CID 5233463
[4-[[(3-chloro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 5237117

Frequently Asked Questions

What is the IUPAC name of [4-[[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate?
The IUPAC name of [4-[[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate (CID 3396585) is [4-[[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [4-[[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate?
The canonical SMILES for [4-[[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate is COc1ccc2c(Cl)c(C(=O)Oc3ccc(C=NNC(=O)c4ccc([N+](=O)[O-])cc4)cc3)sc2c1.
What is the InChIKey of [4-[[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate?
The InChIKey is YRTRYYGNUYPKGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClN3O6S/c1-33-18-10-11-19-20(12-18)35-22(21(19)25)24(30)34-17-8-2-14(3-9-17)13-26-27-23(29)15-4-6-16(7-5-15)28(31)32/h2-13H,1H3,(H,27,29).
What are the key properties of [4-[[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate?
[4-[[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate has a molecular weight of 509.93 g/mol, XLogP of 5.45, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 3396585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).