3-chloro-6-ethoxy-N'-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)pyridine-2-carbohydrazide

C18H20ClN3O3S — CID 60572681

IUPAC3-chloro-6-ethoxy-N'-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)pyridine-2-carbohydrazide
SMILESCCOc1ccc(Cl)c(C(=O)NNC(=O)c2cc3c(s2)CCCCC3)n1
InChIInChI=1S/C18H20ClN3O3S/c1-2-25-15-9-8-12(19)16(20-15)18(24)22-21-17(23)14-10-11-6-4-3-5-7-13(11)26-14/h8-10H,2-7H2,1H3,(H,21,23)(H,22,24)
InChIKeyCCUCXHLGGXXFOL-UHFFFAOYSA-N
MW393.90 g/mol
LogP3.54
Rot. Bonds4

About 3-chloro-6-ethoxy-N'-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)pyridine-2-carbohydrazide

3-chloro-6-ethoxy-N'-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)pyridine-2-carbohydrazide (PubChem CID 60572681) has the molecular formula C18H20ClN3O3S and a molecular weight of 393.90 g/mol. Its IUPAC name is 3-chloro-6-ethoxy-N'-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)pyridine-2-carbohydrazide.

Molecular Properties

Compound Name3-chloro-6-ethoxy-N'-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)pyridine-2-carbohydrazide
PubChem CID60572681
Molecular FormulaC18H20ClN3O3S
Molecular Weight393.90 g/mol
Exact Mass393.09
IUPAC Name3-chloro-6-ethoxy-N'-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)pyridine-2-carbohydrazide
SMILESCCOc1ccc(Cl)c(C(=O)NNC(=O)c2cc3c(s2)CCCCC3)n1
InChIInChI=1S/C18H20ClN3O3S/c1-2-25-15-9-8-12(19)16(20-15)18(24)22-21-17(23)14-10-11-6-4-3-5-7-13(11)26-14/h8-10H,2-7H2,1H3,(H,21,23)(H,22,24)
InChIKeyCCUCXHLGGXXFOL-UHFFFAOYSA-N
XLogP3.54
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.90
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-[2-(4-ethoxyphenoxy)acetyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbohydrazide
CID 26872848
N'-[2-(4-methoxyphenoxy)acetyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 24643149
3-chloro-6-ethoxy-N-methylpyridine-2-carboxamide
CID 47377989
N'-acetyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 43004091
N'-[3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide
CID 46578398
N'-(5-acetylthiophene-2-carbonyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 9089399
N'-(5-methylthiophene-2-carbonyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide
CID 31845773
N'-pentanoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide
CID 31845764
2-ethoxy-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethanone
CID 115783007
N'-benzoyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 26422783
N'-propanoyl-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbohydrazide
CID 27684415
N-(3-chloro-2,6-diethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7920531

Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-ethoxy-N'-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)pyridine-2-carbohydrazide?
The IUPAC name of 3-chloro-6-ethoxy-N'-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)pyridine-2-carbohydrazide (CID 60572681) is 3-chloro-6-ethoxy-N'-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)pyridine-2-carbohydrazide.
What is the SMILES notation for 3-chloro-6-ethoxy-N'-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)pyridine-2-carbohydrazide?
The canonical SMILES for 3-chloro-6-ethoxy-N'-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)pyridine-2-carbohydrazide is CCOc1ccc(Cl)c(C(=O)NNC(=O)c2cc3c(s2)CCCCC3)n1.
What is the InChIKey of 3-chloro-6-ethoxy-N'-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)pyridine-2-carbohydrazide?
The InChIKey is CCUCXHLGGXXFOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O3S/c1-2-25-15-9-8-12(19)16(20-15)18(24)22-21-17(23)14-10-11-6-4-3-5-7-13(11)26-14/h8-10H,2-7H2,1H3,(H,21,23)(H,22,24).
What are the key properties of 3-chloro-6-ethoxy-N'-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)pyridine-2-carbohydrazide?
3-chloro-6-ethoxy-N'-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)pyridine-2-carbohydrazide has a molecular weight of 393.90 g/mol, XLogP of 3.54, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-ethoxy-N'-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)pyridine-2-carbohydrazide is sourced from PubChem (CID 60572681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).