N-[2-[2-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)hydrazinyl]-2-oxoethyl]thiophene-2-carboxamide

C20H25N3O3S2 — CID 24553795

IUPACN-[2-[2-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)hydrazinyl]-2-oxoethyl]thiophene-2-carboxamide
SMILESCC(C)(C)C1CCc2sc(C(=O)NNC(=O)CNC(=O)c3cccs3)cc2C1
InChIInChI=1S/C20H25N3O3S2/c1-20(2,3)13-6-7-14-12(9-13)10-16(28-14)19(26)23-22-17(24)11-21-18(25)15-5-4-8-27-15/h4-5,8,10,13H,6-7,9,11H2,1-3H3,(H,21,25)(H,22,24)(H,23,26)
InChIKeyMBPBCHSECSODHO-UHFFFAOYSA-N
MW419.57 g/mol
LogP3.15
Rot. Bonds4

About N-[2-[2-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)hydrazinyl]-2-oxoethyl]thiophene-2-carboxamide

N-[2-[2-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)hydrazinyl]-2-oxoethyl]thiophene-2-carboxamide (PubChem CID 24553795) has the molecular formula C20H25N3O3S2 and a molecular weight of 419.57 g/mol. Its IUPAC name is N-[2-[2-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)hydrazinyl]-2-oxoethyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-[2-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)hydrazinyl]-2-oxoethyl]thiophene-2-carboxamide
PubChem CID24553795
Molecular FormulaC20H25N3O3S2
Molecular Weight419.57 g/mol
Exact Mass419.13
IUPAC NameN-[2-[2-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)hydrazinyl]-2-oxoethyl]thiophene-2-carboxamide
SMILESCC(C)(C)C1CCc2sc(C(=O)NNC(=O)CNC(=O)c3cccs3)cc2C1
InChIInChI=1S/C20H25N3O3S2/c1-20(2,3)13-6-7-14-12(9-13)10-16(28-14)19(26)23-22-17(24)11-21-18(25)15-5-4-8-27-15/h4-5,8,10,13H,6-7,9,11H2,1-3H3,(H,21,25)(H,22,24)(H,23,26)
InChIKeyMBPBCHSECSODHO-UHFFFAOYSA-N
XLogP3.15
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.57
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)hydrazinyl]-2-oxoethyl]thiophene-2-carboxamide?
The IUPAC name of N-[2-[2-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)hydrazinyl]-2-oxoethyl]thiophene-2-carboxamide (CID 24553795) is N-[2-[2-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)hydrazinyl]-2-oxoethyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[2-[2-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)hydrazinyl]-2-oxoethyl]thiophene-2-carboxamide?
The canonical SMILES for N-[2-[2-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)hydrazinyl]-2-oxoethyl]thiophene-2-carboxamide is CC(C)(C)C1CCc2sc(C(=O)NNC(=O)CNC(=O)c3cccs3)cc2C1.
What is the InChIKey of N-[2-[2-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)hydrazinyl]-2-oxoethyl]thiophene-2-carboxamide?
The InChIKey is MBPBCHSECSODHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3S2/c1-20(2,3)13-6-7-14-12(9-13)10-16(28-14)19(26)23-22-17(24)11-21-18(25)15-5-4-8-27-15/h4-5,8,10,13H,6-7,9,11H2,1-3H3,(H,21,25)(H,22,24)(H,23,26).
What are the key properties of N-[2-[2-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)hydrazinyl]-2-oxoethyl]thiophene-2-carboxamide?
N-[2-[2-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)hydrazinyl]-2-oxoethyl]thiophene-2-carboxamide has a molecular weight of 419.57 g/mol, XLogP of 3.15, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)hydrazinyl]-2-oxoethyl]thiophene-2-carboxamide is sourced from PubChem (CID 24553795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).