N'-[3-ethoxy-4-(pyridin-3-ylmethoxy)benzoyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide

C25H27N3O4S — CID 46587135

IUPACN'-[3-ethoxy-4-(pyridin-3-ylmethoxy)benzoyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
SMILESCCOc1cc(C(=O)NNC(=O)c2cc3c(s2)CCC(C)C3)ccc1OCc1cccnc1
InChIInChI=1S/C25H27N3O4S/c1-3-31-21-12-18(7-8-20(21)32-15-17-5-4-10-26-14-17)24(29)27-28-25(30)23-13-19-11-16(2)6-9-22(19)33-23/h4-5,7-8,10,12-14,16H,3,6,9,11,15H2,1-2H3,(H,27,29)(H,28,30)
InChIKeyUPHCDCQBNABZCA-UHFFFAOYSA-N
MW465.58 g/mol
LogP4.32
Rot. Bonds7

About N'-[3-ethoxy-4-(pyridin-3-ylmethoxy)benzoyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide

N'-[3-ethoxy-4-(pyridin-3-ylmethoxy)benzoyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide (PubChem CID 46587135) has the molecular formula C25H27N3O4S and a molecular weight of 465.58 g/mol. Its IUPAC name is N'-[3-ethoxy-4-(pyridin-3-ylmethoxy)benzoyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide.

Molecular Properties

Compound NameN'-[3-ethoxy-4-(pyridin-3-ylmethoxy)benzoyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
PubChem CID46587135
Molecular FormulaC25H27N3O4S
Molecular Weight465.58 g/mol
Exact Mass465.17
IUPAC NameN'-[3-ethoxy-4-(pyridin-3-ylmethoxy)benzoyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
SMILESCCOc1cc(C(=O)NNC(=O)c2cc3c(s2)CCC(C)C3)ccc1OCc1cccnc1
InChIInChI=1S/C25H27N3O4S/c1-3-31-21-12-18(7-8-20(21)32-15-17-5-4-10-26-14-17)24(29)27-28-25(30)23-13-19-11-16(2)6-9-22(19)33-23/h4-5,7-8,10,12-14,16H,3,6,9,11,15H2,1-2H3,(H,27,29)(H,28,30)
InChIKeyUPHCDCQBNABZCA-UHFFFAOYSA-N
XLogP4.32
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.58
LogP ≤ 54.32
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

N'-[3-ethoxy-4-(pyridin-3-ylmethoxy)benzoyl]pyridine-3-carbohydrazide
CID 39270460
4-ethoxy-N'-[3-ethoxy-4-(pyridin-3-ylmethoxy)benzoyl]-3-methoxybenzohydrazide
CID 30837646
N'-[3-ethoxy-4-(pyridin-3-ylmethoxy)benzoyl]-3,4-dimethoxybenzohydrazide
CID 55576480
N'-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]pyridine-4-carbohydrazide
CID 7678009
2-[2-methoxy-4-[[[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]carbamoyl]phenoxy]acetamide
CID 9090731
N-[4-methoxy-3-(pyridin-4-ylmethoxy)phenyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 43068303
(5R)-N-(2-ethoxyphenyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7935040
3,4-diethoxy-N-[3-(pyridin-3-ylmethoxy)phenyl]benzamide
CID 60520684
3-ethoxy-N-(3-fluorophenyl)-4-(pyridin-3-ylmethoxy)benzamide
CID 39111619
3-ethoxy-4-(pyridin-3-ylmethoxy)-N-pyrrolidin-3-ylbenzamide;dihydrochloride
CID 119450928
N-(1-acetylpiperidin-4-yl)-3-ethoxy-4-(pyridin-3-ylmethoxy)benzamide
CID 30837796
3-ethoxy-N-(oxolan-2-ylmethyl)-4-(pyridin-3-ylmethoxy)benzamide
CID 46584168

Frequently Asked Questions

What is the IUPAC name of N'-[3-ethoxy-4-(pyridin-3-ylmethoxy)benzoyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide?
The IUPAC name of N'-[3-ethoxy-4-(pyridin-3-ylmethoxy)benzoyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide (CID 46587135) is N'-[3-ethoxy-4-(pyridin-3-ylmethoxy)benzoyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide.
What is the SMILES notation for N'-[3-ethoxy-4-(pyridin-3-ylmethoxy)benzoyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide?
The canonical SMILES for N'-[3-ethoxy-4-(pyridin-3-ylmethoxy)benzoyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide is CCOc1cc(C(=O)NNC(=O)c2cc3c(s2)CCC(C)C3)ccc1OCc1cccnc1.
What is the InChIKey of N'-[3-ethoxy-4-(pyridin-3-ylmethoxy)benzoyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide?
The InChIKey is UPHCDCQBNABZCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O4S/c1-3-31-21-12-18(7-8-20(21)32-15-17-5-4-10-26-14-17)24(29)27-28-25(30)23-13-19-11-16(2)6-9-22(19)33-23/h4-5,7-8,10,12-14,16H,3,6,9,11,15H2,1-2H3,(H,27,29)(H,28,30).
What are the key properties of N'-[3-ethoxy-4-(pyridin-3-ylmethoxy)benzoyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide?
N'-[3-ethoxy-4-(pyridin-3-ylmethoxy)benzoyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide has a molecular weight of 465.58 g/mol, XLogP of 4.32, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-ethoxy-4-(pyridin-3-ylmethoxy)benzoyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide is sourced from PubChem (CID 46587135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).