N'-[2-(1,3-dioxoisoindol-2-yl)acetyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide

C19H17N3O4S — CID 4826490

IUPACN'-[2-(1,3-dioxoisoindol-2-yl)acetyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
SMILESO=C(CN1C(=O)c2ccccc2C1=O)NNC(=O)c1cc2c(s1)CCCC2
InChIInChI=1S/C19H17N3O4S/c23-16(10-22-18(25)12-6-2-3-7-13(12)19(22)26)20-21-17(24)15-9-11-5-1-4-8-14(11)27-15/h2-3,6-7,9H,1,4-5,8,10H2,(H,20,23)(H,21,24)
InChIKeyRFNSJDGOQAFVPT-UHFFFAOYSA-N
MW383.43 g/mol
LogP1.68
Rot. Bonds3

About N'-[2-(1,3-dioxoisoindol-2-yl)acetyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide

N'-[2-(1,3-dioxoisoindol-2-yl)acetyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide (PubChem CID 4826490) has the molecular formula C19H17N3O4S and a molecular weight of 383.43 g/mol. Its IUPAC name is N'-[2-(1,3-dioxoisoindol-2-yl)acetyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide.

Molecular Properties

Compound NameN'-[2-(1,3-dioxoisoindol-2-yl)acetyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
PubChem CID4826490
Molecular FormulaC19H17N3O4S
Molecular Weight383.43 g/mol
Exact Mass383.09
IUPAC NameN'-[2-(1,3-dioxoisoindol-2-yl)acetyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
SMILESO=C(CN1C(=O)c2ccccc2C1=O)NNC(=O)c1cc2c(s1)CCCC2
InChIInChI=1S/C19H17N3O4S/c23-16(10-22-18(25)12-6-2-3-7-13(12)19(22)26)20-21-17(24)15-9-11-5-1-4-8-14(11)27-15/h2-3,6-7,9H,1,4-5,8,10H2,(H,20,23)(H,21,24)
InChIKeyRFNSJDGOQAFVPT-UHFFFAOYSA-N
XLogP1.68
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N'-[2-(1,3-dioxoisoindol-2-yl)acetyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide with MolForge

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Related Compounds

N'-[2-(2-oxo-1-pyridinyl)acetyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbohydrazide
CID 46524104
N'-[2-(2-oxoquinoxalin-1-yl)acetyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide
CID 31363693
N'-benzoyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 26422783
N'-[2-(5-phenyltetrazol-2-yl)acetyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 9274630
N'-[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 32811798
N'-(4-oxo-4-phenylbutanoyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide
CID 9301275
N'-[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide
CID 31363689
2-(1,3-dioxoisoindol-2-yl)ethyl 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 16509450
N'-[2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbohydrazide
CID 46571607
N'-[2-(benzotriazol-1-yl)acetyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbohydrazide
CID 46698214
N'-[2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide
CID 31118051
N'-pentanoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide
CID 31845764

Frequently Asked Questions

What is the IUPAC name of N'-[2-(1,3-dioxoisoindol-2-yl)acetyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide?
The IUPAC name of N'-[2-(1,3-dioxoisoindol-2-yl)acetyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide (CID 4826490) is N'-[2-(1,3-dioxoisoindol-2-yl)acetyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide.
What is the SMILES notation for N'-[2-(1,3-dioxoisoindol-2-yl)acetyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide?
The canonical SMILES for N'-[2-(1,3-dioxoisoindol-2-yl)acetyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide is O=C(CN1C(=O)c2ccccc2C1=O)NNC(=O)c1cc2c(s1)CCCC2.
What is the InChIKey of N'-[2-(1,3-dioxoisoindol-2-yl)acetyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide?
The InChIKey is RFNSJDGOQAFVPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O4S/c23-16(10-22-18(25)12-6-2-3-7-13(12)19(22)26)20-21-17(24)15-9-11-5-1-4-8-14(11)27-15/h2-3,6-7,9H,1,4-5,8,10H2,(H,20,23)(H,21,24).
What are the key properties of N'-[2-(1,3-dioxoisoindol-2-yl)acetyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide?
N'-[2-(1,3-dioxoisoindol-2-yl)acetyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide has a molecular weight of 383.43 g/mol, XLogP of 1.68, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(1,3-dioxoisoindol-2-yl)acetyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide is sourced from PubChem (CID 4826490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).