N'-(4-ethoxyphenyl)sulfonyl-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide

C18H22N2O4S2 — CID 78710862

IUPACN'-(4-ethoxyphenyl)sulfonyl-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
SMILESCCOc1ccc(S(=O)(=O)NNC(=O)c2cc3c(s2)CCC(C)C3)cc1
InChIInChI=1S/C18H22N2O4S2/c1-3-24-14-5-7-15(8-6-14)26(22,23)20-19-18(21)17-11-13-10-12(2)4-9-16(13)25-17/h5-8,11-12,20H,3-4,9-10H2,1-2H3,(H,19,21)
InChIKeyKNEFYOHVIQRYIO-UHFFFAOYSA-N
MW394.52 g/mol
LogP2.89
Rot. Bonds6

About N'-(4-ethoxyphenyl)sulfonyl-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide

N'-(4-ethoxyphenyl)sulfonyl-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide (PubChem CID 78710862) has the molecular formula C18H22N2O4S2 and a molecular weight of 394.52 g/mol. Its IUPAC name is N'-(4-ethoxyphenyl)sulfonyl-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide.

Molecular Properties

Compound NameN'-(4-ethoxyphenyl)sulfonyl-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
PubChem CID78710862
Molecular FormulaC18H22N2O4S2
Molecular Weight394.52 g/mol
Exact Mass394.10
IUPAC NameN'-(4-ethoxyphenyl)sulfonyl-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
SMILESCCOc1ccc(S(=O)(=O)NNC(=O)c2cc3c(s2)CCC(C)C3)cc1
InChIInChI=1S/C18H22N2O4S2/c1-3-24-14-5-7-15(8-6-14)26(22,23)20-19-18(21)17-11-13-10-12(2)4-9-16(13)25-17/h5-8,11-12,20H,3-4,9-10H2,1-2H3,(H,19,21)
InChIKeyKNEFYOHVIQRYIO-UHFFFAOYSA-N
XLogP2.89
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 52.89
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

5-methyl-N'-[4-(trifluoromethoxy)phenyl]sulfonyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 46800111
(5R)-N'-[2-(4-ethoxyphenyl)sulfanylacetyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 9428996
N-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 43050504
(5R)-N-[(E)-(4-ethoxy-2-hydroxyphenyl)methylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 135562482
N-[(4-ethoxy-2-hydroxyphenyl)methylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 4830782
(5R)-N-(2-ethoxyphenyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7935040
N,N-diethyl-4-methoxy-3-[[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]carbamoyl]benzenesulfonamide
CID 46450567
N-[4-[[(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]sulfamoyl]phenyl]acetamide
CID 42998321
N-(2-methoxyethyl)-3-[[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]carbamoyl]benzenesulfonamide
CID 55565015
(5R)-N-[3-(dimethylsulfamoyl)-4-ethoxyphenyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 9470190
4-cyano-N-methyl-N-[2-[2-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)hydrazinyl]-2-oxoethyl]benzenesulfonamide
CID 46642500
ethyl (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 42582900

Frequently Asked Questions

What is the IUPAC name of N'-(4-ethoxyphenyl)sulfonyl-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide?
The IUPAC name of N'-(4-ethoxyphenyl)sulfonyl-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide (CID 78710862) is N'-(4-ethoxyphenyl)sulfonyl-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide.
What is the SMILES notation for N'-(4-ethoxyphenyl)sulfonyl-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide?
The canonical SMILES for N'-(4-ethoxyphenyl)sulfonyl-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide is CCOc1ccc(S(=O)(=O)NNC(=O)c2cc3c(s2)CCC(C)C3)cc1.
What is the InChIKey of N'-(4-ethoxyphenyl)sulfonyl-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide?
The InChIKey is KNEFYOHVIQRYIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4S2/c1-3-24-14-5-7-15(8-6-14)26(22,23)20-19-18(21)17-11-13-10-12(2)4-9-16(13)25-17/h5-8,11-12,20H,3-4,9-10H2,1-2H3,(H,19,21).
What are the key properties of N'-(4-ethoxyphenyl)sulfonyl-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide?
N'-(4-ethoxyphenyl)sulfonyl-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide has a molecular weight of 394.52 g/mol, XLogP of 2.89, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-ethoxyphenyl)sulfonyl-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide is sourced from PubChem (CID 78710862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).