3-chloro-6-methoxy-N'-[2-(4-nitrophenoxy)acetyl]-1-benzothiophene-2-carbohydrazide

C18H14ClN3O6S — CID 1013795

IUPAC3-chloro-6-methoxy-N'-[2-(4-nitrophenoxy)acetyl]-1-benzothiophene-2-carbohydrazide
SMILESCOc1ccc2c(Cl)c(C(=O)NNC(=O)COc3ccc([N+](=O)[O-])cc3)sc2c1
InChIInChI=1S/C18H14ClN3O6S/c1-27-12-6-7-13-14(8-12)29-17(16(13)19)18(24)21-20-15(23)9-28-11-4-2-10(3-5-11)22(25)26/h2-8H,9H2,1H3,(H,20,23)(H,21,24)
InChIKeyPKONTQYQFMXNOH-UHFFFAOYSA-N
MW435.85 g/mol
LogP3.31
Rot. Bonds6

About 3-chloro-6-methoxy-N'-[2-(4-nitrophenoxy)acetyl]-1-benzothiophene-2-carbohydrazide

3-chloro-6-methoxy-N'-[2-(4-nitrophenoxy)acetyl]-1-benzothiophene-2-carbohydrazide (PubChem CID 1013795) has the molecular formula C18H14ClN3O6S and a molecular weight of 435.85 g/mol. Its IUPAC name is 3-chloro-6-methoxy-N'-[2-(4-nitrophenoxy)acetyl]-1-benzothiophene-2-carbohydrazide.

Molecular Properties

Compound Name3-chloro-6-methoxy-N'-[2-(4-nitrophenoxy)acetyl]-1-benzothiophene-2-carbohydrazide
PubChem CID1013795
Molecular FormulaC18H14ClN3O6S
Molecular Weight435.85 g/mol
Exact Mass435.03
IUPAC Name3-chloro-6-methoxy-N'-[2-(4-nitrophenoxy)acetyl]-1-benzothiophene-2-carbohydrazide
SMILESCOc1ccc2c(Cl)c(C(=O)NNC(=O)COc3ccc([N+](=O)[O-])cc3)sc2c1
InChIInChI=1S/C18H14ClN3O6S/c1-27-12-6-7-13-14(8-12)29-17(16(13)19)18(24)21-20-15(23)9-28-11-4-2-10(3-5-11)22(25)26/h2-8H,9H2,1H3,(H,20,23)(H,21,24)
InChIKeyPKONTQYQFMXNOH-UHFFFAOYSA-N
XLogP3.31
TPSA119.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.85
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-chloro-N'-[2-(4-nitrophenoxy)acetyl]-1-benzothiophene-2-carbohydrazide
CID 3510207
N-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]carbamothioyl]-2-(4-nitrophenoxy)acetamide
CID 4509036
3-chloro-6-methoxy-N'-[2-(2-methoxyphenoxy)acetyl]-1-benzothiophene-2-carbohydrazide
CID 4033326
3-chloro-5-methoxy-N-(4-nitrophenyl)-1-benzothiophene-2-carboxamide
CID 19225687
3-chloro-N-[(2-chloro-5-nitrophenyl)methylideneamino]-6-methoxy-1-benzothiophene-2-carboxamide
CID 4150525
3-chloro-N'-[2-(4-chlorophenoxy)acetyl]-1-benzothiophene-2-carbohydrazide
CID 3486238
[2-(3-nitroanilino)-2-oxoethyl] 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate
CID 23906080
3-chloro-N-(4-ethoxyphenyl)-6-methoxy-1-benzothiophene-2-carboxamide
CID 4513992
2-(4-methoxyphenoxy)-N-[[[2-(4-nitrophenoxy)acetyl]amino]carbamothioyl]acetamide
CID 3307651
3-chloro-6-methoxy-N'-(thiophene-2-carbonyl)-1-benzothiophene-2-carbohydrazide
CID 1013841
3-chloro-6-methoxy-N-[(Z)-(3-nitrophenyl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 6018443
N'-(3-chloro-6-methoxy-1-benzothiophene-2-carbonyl)-5-methyl-1H-pyrazole-3-carbohydrazide
CID 3321461

Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-methoxy-N'-[2-(4-nitrophenoxy)acetyl]-1-benzothiophene-2-carbohydrazide?
The IUPAC name of 3-chloro-6-methoxy-N'-[2-(4-nitrophenoxy)acetyl]-1-benzothiophene-2-carbohydrazide (CID 1013795) is 3-chloro-6-methoxy-N'-[2-(4-nitrophenoxy)acetyl]-1-benzothiophene-2-carbohydrazide.
What is the SMILES notation for 3-chloro-6-methoxy-N'-[2-(4-nitrophenoxy)acetyl]-1-benzothiophene-2-carbohydrazide?
The canonical SMILES for 3-chloro-6-methoxy-N'-[2-(4-nitrophenoxy)acetyl]-1-benzothiophene-2-carbohydrazide is COc1ccc2c(Cl)c(C(=O)NNC(=O)COc3ccc([N+](=O)[O-])cc3)sc2c1.
What is the InChIKey of 3-chloro-6-methoxy-N'-[2-(4-nitrophenoxy)acetyl]-1-benzothiophene-2-carbohydrazide?
The InChIKey is PKONTQYQFMXNOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN3O6S/c1-27-12-6-7-13-14(8-12)29-17(16(13)19)18(24)21-20-15(23)9-28-11-4-2-10(3-5-11)22(25)26/h2-8H,9H2,1H3,(H,20,23)(H,21,24).
What are the key properties of 3-chloro-6-methoxy-N'-[2-(4-nitrophenoxy)acetyl]-1-benzothiophene-2-carbohydrazide?
3-chloro-6-methoxy-N'-[2-(4-nitrophenoxy)acetyl]-1-benzothiophene-2-carbohydrazide has a molecular weight of 435.85 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-methoxy-N'-[2-(4-nitrophenoxy)acetyl]-1-benzothiophene-2-carbohydrazide is sourced from PubChem (CID 1013795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).