2,3-dimethoxy-6-[(Z)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylhydrazinylidene)methyl]benzoate

C20H21N2O5S- — CID 8981850

IUPAC2,3-dimethoxy-6-[(Z)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylhydrazinylidene)methyl]benzoate
SMILESCOc1ccc(/C=N\NC(=O)c2cc3c(s2)CCCCC3)c(C(=O)[O-])c1OC
InChIInChI=1S/C20H22N2O5S/c1-26-14-9-8-13(17(20(24)25)18(14)27-2)11-21-22-19(23)16-10-12-6-4-3-5-7-15(12)28-16/h8-11H,3-7H2,1-2H3,(H,22,23)(H,24,25)/p-1/b21-11-
InChIKeyZWBPFUAIRRWLSF-NHDPSOOVSA-M
MW401.46 g/mol
LogP2.16
Rot. Bonds6

About 2,3-dimethoxy-6-[(Z)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylhydrazinylidene)methyl]benzoate

2,3-dimethoxy-6-[(Z)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylhydrazinylidene)methyl]benzoate (PubChem CID 8981850) has the molecular formula C20H21N2O5S- and a molecular weight of 401.46 g/mol. Its IUPAC name is 2,3-dimethoxy-6-[(Z)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylhydrazinylidene)methyl]benzoate.

Molecular Properties

Compound Name2,3-dimethoxy-6-[(Z)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylhydrazinylidene)methyl]benzoate
PubChem CID8981850
Molecular FormulaC20H21N2O5S-
Molecular Weight401.46 g/mol
Exact Mass401.12
IUPAC Name2,3-dimethoxy-6-[(Z)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylhydrazinylidene)methyl]benzoate
SMILESCOc1ccc(/C=N\NC(=O)c2cc3c(s2)CCCCC3)c(C(=O)[O-])c1OC
InChIInChI=1S/C20H22N2O5S/c1-26-14-9-8-13(17(20(24)25)18(14)27-2)11-21-22-19(23)16-10-12-6-4-3-5-7-15(12)28-16/h8-11H,3-7H2,1-2H3,(H,22,23)(H,24,25)/p-1/b21-11-
InChIKeyZWBPFUAIRRWLSF-NHDPSOOVSA-M
XLogP2.16
TPSA100.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2,3-dimethoxy-6-[(Z)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylhydrazinylidene)methyl]benzoate with MolForge

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Related Compounds

N-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 9462691
6-[[(4-chlorobenzoyl)hydrazinylidene]methyl]-2,3-dimethoxybenzoate
CID 4519390
N-[(Z)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 9462526
N-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 1245255
N-[(Z)-[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 9462729
N-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 7913721
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 135684098
N-[(2-nitrophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 2663634
N-[(Z)-benzylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 9462390
2,3-dimethoxy-6-[(Z)-(2-methoxyethylcarbamothioylhydrazinylidene)methyl]benzoate
CID 8978984
N-[(2,3,4-trimethoxyphenyl)methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 86926425
N-[(Z)-(4-bromo-2-fluorophenyl)methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 9462294

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethoxy-6-[(Z)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylhydrazinylidene)methyl]benzoate?
The IUPAC name of 2,3-dimethoxy-6-[(Z)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylhydrazinylidene)methyl]benzoate (CID 8981850) is 2,3-dimethoxy-6-[(Z)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylhydrazinylidene)methyl]benzoate.
What is the SMILES notation for 2,3-dimethoxy-6-[(Z)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylhydrazinylidene)methyl]benzoate?
The canonical SMILES for 2,3-dimethoxy-6-[(Z)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylhydrazinylidene)methyl]benzoate is COc1ccc(/C=N\NC(=O)c2cc3c(s2)CCCCC3)c(C(=O)[O-])c1OC.
What is the InChIKey of 2,3-dimethoxy-6-[(Z)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylhydrazinylidene)methyl]benzoate?
The InChIKey is ZWBPFUAIRRWLSF-NHDPSOOVSA-M. The full InChI is InChI=1S/C20H22N2O5S/c1-26-14-9-8-13(17(20(24)25)18(14)27-2)11-21-22-19(23)16-10-12-6-4-3-5-7-15(12)28-16/h8-11H,3-7H2,1-2H3,(H,22,23)(H,24,25)/p-1/b21-11-.
What are the key properties of 2,3-dimethoxy-6-[(Z)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylhydrazinylidene)methyl]benzoate?
2,3-dimethoxy-6-[(Z)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylhydrazinylidene)methyl]benzoate has a molecular weight of 401.46 g/mol, XLogP of 2.16, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethoxy-6-[(Z)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylhydrazinylidene)methyl]benzoate is sourced from PubChem (CID 8981850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).