3-chloro-6-methoxy-N'-[4-(oxan-4-ylmethoxy)benzoyl]-1-benzothiophene-2-carbohydrazide

C23H23ClN2O5S — CID 56941425

IUPAC3-chloro-6-methoxy-N'-[4-(oxan-4-ylmethoxy)benzoyl]-1-benzothiophene-2-carbohydrazide
SMILESCOc1ccc2c(Cl)c(C(=O)NNC(=O)c3ccc(OCC4CCOCC4)cc3)sc2c1
InChIInChI=1S/C23H23ClN2O5S/c1-29-17-6-7-18-19(12-17)32-21(20(18)24)23(28)26-25-22(27)15-2-4-16(5-3-15)31-13-14-8-10-30-11-9-14/h2-7,12,14H,8-11,13H2,1H3,(H,25,27)(H,26,28)
InChIKeyZRHGTFYOUUZNBL-UHFFFAOYSA-N
MW474.97 g/mol
LogP4.44
Rot. Bonds6

About 3-chloro-6-methoxy-N'-[4-(oxan-4-ylmethoxy)benzoyl]-1-benzothiophene-2-carbohydrazide

3-chloro-6-methoxy-N'-[4-(oxan-4-ylmethoxy)benzoyl]-1-benzothiophene-2-carbohydrazide (PubChem CID 56941425) has the molecular formula C23H23ClN2O5S and a molecular weight of 474.97 g/mol. Its IUPAC name is 3-chloro-6-methoxy-N'-[4-(oxan-4-ylmethoxy)benzoyl]-1-benzothiophene-2-carbohydrazide.

Molecular Properties

Compound Name3-chloro-6-methoxy-N'-[4-(oxan-4-ylmethoxy)benzoyl]-1-benzothiophene-2-carbohydrazide
PubChem CID56941425
Molecular FormulaC23H23ClN2O5S
Molecular Weight474.97 g/mol
Exact Mass474.10
IUPAC Name3-chloro-6-methoxy-N'-[4-(oxan-4-ylmethoxy)benzoyl]-1-benzothiophene-2-carbohydrazide
SMILESCOc1ccc2c(Cl)c(C(=O)NNC(=O)c3ccc(OCC4CCOCC4)cc3)sc2c1
InChIInChI=1S/C23H23ClN2O5S/c1-29-17-6-7-18-19(12-17)32-21(20(18)24)23(28)26-25-22(27)15-2-4-16(5-3-15)31-13-14-8-10-30-11-9-14/h2-7,12,14H,8-11,13H2,1H3,(H,25,27)(H,26,28)
InChIKeyZRHGTFYOUUZNBL-UHFFFAOYSA-N
XLogP4.44
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.97
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N'-[4-(oxolan-2-ylmethoxy)benzoyl]-1-benzothiophene-2-carbohydrazide
CID 17222484
3-chloro-6-methoxy-N-[[(4-methylbenzoyl)amino]carbamothioyl]-1-benzothiophene-2-carboxamide
CID 4513616
3-chloro-N-cyclohexyl-6-methoxy-1-benzothiophene-2-carboxamide
CID 675724
N-[4-[[(3-chloro-6-methoxy-1-benzothiophene-2-carbonyl)amino]carbamoyl]phenyl]-3-(dimethylamino)propanamide
CID 56943063
3-chloro-N-[(1R,2R)-2-[(3-chloro-6-methoxy-1-benzothiophene-2-carbonyl)amino]cyclohexyl]-6-methoxy-1-benzothiophene-2-carboxamide
CID 2377769
3-chloro-N-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioyl]-6-methoxy-1-benzothiophene-2-carboxamide
CID 4514088
3-chloro-6-methoxy-N'-[2-(2-methoxyphenoxy)acetyl]-1-benzothiophene-2-carbohydrazide
CID 4033326
3-chloro-N-(4-ethoxyphenyl)-6-methoxy-1-benzothiophene-2-carboxamide
CID 4513992
3-chloro-6-methoxy-N'-(thiophene-2-carbonyl)-1-benzothiophene-2-carbohydrazide
CID 1013841
methyl 4-[(3-chloro-6-methoxy-1-benzothiophene-2-carbonyl)amino]benzoate
CID 4514231
N-[[(4-benzamidobenzoyl)amino]carbamothioyl]-3-chloro-6-methoxy-1-benzothiophene-2-carboxamide
CID 3301189
3-chloro-N-[(cyclopropanecarbonylamino)carbamothioyl]-6-methoxy-1-benzothiophene-2-carboxamide
CID 4514085

Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-methoxy-N'-[4-(oxan-4-ylmethoxy)benzoyl]-1-benzothiophene-2-carbohydrazide?
The IUPAC name of 3-chloro-6-methoxy-N'-[4-(oxan-4-ylmethoxy)benzoyl]-1-benzothiophene-2-carbohydrazide (CID 56941425) is 3-chloro-6-methoxy-N'-[4-(oxan-4-ylmethoxy)benzoyl]-1-benzothiophene-2-carbohydrazide.
What is the SMILES notation for 3-chloro-6-methoxy-N'-[4-(oxan-4-ylmethoxy)benzoyl]-1-benzothiophene-2-carbohydrazide?
The canonical SMILES for 3-chloro-6-methoxy-N'-[4-(oxan-4-ylmethoxy)benzoyl]-1-benzothiophene-2-carbohydrazide is COc1ccc2c(Cl)c(C(=O)NNC(=O)c3ccc(OCC4CCOCC4)cc3)sc2c1.
What is the InChIKey of 3-chloro-6-methoxy-N'-[4-(oxan-4-ylmethoxy)benzoyl]-1-benzothiophene-2-carbohydrazide?
The InChIKey is ZRHGTFYOUUZNBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN2O5S/c1-29-17-6-7-18-19(12-17)32-21(20(18)24)23(28)26-25-22(27)15-2-4-16(5-3-15)31-13-14-8-10-30-11-9-14/h2-7,12,14H,8-11,13H2,1H3,(H,25,27)(H,26,28).
What are the key properties of 3-chloro-6-methoxy-N'-[4-(oxan-4-ylmethoxy)benzoyl]-1-benzothiophene-2-carbohydrazide?
3-chloro-6-methoxy-N'-[4-(oxan-4-ylmethoxy)benzoyl]-1-benzothiophene-2-carbohydrazide has a molecular weight of 474.97 g/mol, XLogP of 4.44, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-methoxy-N'-[4-(oxan-4-ylmethoxy)benzoyl]-1-benzothiophene-2-carbohydrazide is sourced from PubChem (CID 56941425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).