N'-[2-(2,4-dimethylanilino)acetyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide

C19H23N3O2S — CID 55382202

IUPACN'-[2-(2,4-dimethylanilino)acetyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
SMILESCc1ccc(NCC(=O)NNC(=O)c2cc3c(s2)CCCC3)c(C)c1
InChIInChI=1S/C19H23N3O2S/c1-12-7-8-15(13(2)9-12)20-11-18(23)21-22-19(24)17-10-14-5-3-4-6-16(14)25-17/h7-10,20H,3-6,11H2,1-2H3,(H,21,23)(H,22,24)
InChIKeyUKFNESQCCUTFSK-UHFFFAOYSA-N
MW357.48 g/mol
LogP3.12
Rot. Bonds4

About N'-[2-(2,4-dimethylanilino)acetyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide

N'-[2-(2,4-dimethylanilino)acetyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide (PubChem CID 55382202) has the molecular formula C19H23N3O2S and a molecular weight of 357.48 g/mol. Its IUPAC name is N'-[2-(2,4-dimethylanilino)acetyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide.

Molecular Properties

Compound NameN'-[2-(2,4-dimethylanilino)acetyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
PubChem CID55382202
Molecular FormulaC19H23N3O2S
Molecular Weight357.48 g/mol
Exact Mass357.15
IUPAC NameN'-[2-(2,4-dimethylanilino)acetyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
SMILESCc1ccc(NCC(=O)NNC(=O)c2cc3c(s2)CCCC3)c(C)c1
InChIInChI=1S/C19H23N3O2S/c1-12-7-8-15(13(2)9-12)20-11-18(23)21-22-19(24)17-10-14-5-3-4-6-16(14)25-17/h7-10,20H,3-6,11H2,1-2H3,(H,21,23)(H,22,24)
InChIKeyUKFNESQCCUTFSK-UHFFFAOYSA-N
XLogP3.12
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-[2-(2,4-dimethylanilino)acetyl]-5,6,7,8-tetrahydronaphthalene-2-carbohydrazide
CID 9273255
2-[(4-methylphenyl)sulfonylamino]-N-[2-oxo-2-[2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)hydrazinyl]ethyl]acetamide
CID 24553835
N'-propanoyl-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbohydrazide
CID 27684415
N'-[2-(2,4-dimethylanilino)acetyl]thiophene-3-carbohydrazide
CID 51429705
1-(4-methylphenyl)-3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)urea
CID 17268199
N'-[2-(3-methylphenoxy)acetyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbohydrazide
CID 27684469
N'-acetyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 43004091
N-(4-chloro-2-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 2671075
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
4-fluoro-N-[2-oxo-2-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)hydrazinyl]ethyl]benzamide
CID 55349373
[2-(2,5-dimethylanilino)-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 7352124

Frequently Asked Questions

What is the IUPAC name of N'-[2-(2,4-dimethylanilino)acetyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide?
The IUPAC name of N'-[2-(2,4-dimethylanilino)acetyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide (CID 55382202) is N'-[2-(2,4-dimethylanilino)acetyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide.
What is the SMILES notation for N'-[2-(2,4-dimethylanilino)acetyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide?
The canonical SMILES for N'-[2-(2,4-dimethylanilino)acetyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide is Cc1ccc(NCC(=O)NNC(=O)c2cc3c(s2)CCCC3)c(C)c1.
What is the InChIKey of N'-[2-(2,4-dimethylanilino)acetyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide?
The InChIKey is UKFNESQCCUTFSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O2S/c1-12-7-8-15(13(2)9-12)20-11-18(23)21-22-19(24)17-10-14-5-3-4-6-16(14)25-17/h7-10,20H,3-6,11H2,1-2H3,(H,21,23)(H,22,24).
What are the key properties of N'-[2-(2,4-dimethylanilino)acetyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide?
N'-[2-(2,4-dimethylanilino)acetyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide has a molecular weight of 357.48 g/mol, XLogP of 3.12, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(2,4-dimethylanilino)acetyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide is sourced from PubChem (CID 55382202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).