N'-[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide

C15H19N3O3S2 — CID 31363689

IUPACN'-[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide
SMILESO=C(CN1CSCC1=O)NNC(=O)c1cc2c(s1)CCCCC2
InChIInChI=1S/C15H19N3O3S2/c19-13(7-18-9-22-8-14(18)20)16-17-15(21)12-6-10-4-2-1-3-5-11(10)23-12/h6H,1-5,7-9H2,(H,16,19)(H,17,21)
InChIKeyBJOOZNUWSCWTBF-UHFFFAOYSA-N
MW353.47 g/mol
LogP1.31
Rot. Bonds3

About N'-[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide

N'-[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide (PubChem CID 31363689) has the molecular formula C15H19N3O3S2 and a molecular weight of 353.47 g/mol. Its IUPAC name is N'-[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide.

Molecular Properties

Compound NameN'-[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide
PubChem CID31363689
Molecular FormulaC15H19N3O3S2
Molecular Weight353.47 g/mol
Exact Mass353.09
IUPAC NameN'-[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide
SMILESO=C(CN1CSCC1=O)NNC(=O)c1cc2c(s1)CCCCC2
InChIInChI=1S/C15H19N3O3S2/c19-13(7-18-9-22-8-14(18)20)16-17-15(21)12-6-10-4-2-1-3-5-11(10)23-12/h6H,1-5,7-9H2,(H,16,19)(H,17,21)
InChIKeyBJOOZNUWSCWTBF-UHFFFAOYSA-N
XLogP1.31
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 51.31
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

N'-[2-(1,3-dioxoisoindol-2-yl)acetyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 4826490
N'-acetyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 43004091
N'-[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 32811798
N'-pentanoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide
CID 31845764
N'-propanoyl-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbohydrazide
CID 27684415
N'-[2-(2-oxo-1-pyridinyl)acetyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbohydrazide
CID 46524104
N'-[2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide
CID 24554146
N'-[2-(2-oxoquinoxalin-1-yl)acetyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide
CID 31363693
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
(3R)-1-cyclopropyl-N'-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)-5-oxopyrrolidine-3-carbohydrazide
CID 51932924
(3S)-1-cyclopropyl-N'-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)-5-oxopyrrolidine-3-carbohydrazide
CID 51932925
N'-[2-(5-phenyltetrazol-2-yl)acetyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 9274630

Frequently Asked Questions

What is the IUPAC name of N'-[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide?
The IUPAC name of N'-[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide (CID 31363689) is N'-[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide.
What is the SMILES notation for N'-[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide?
The canonical SMILES for N'-[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide is O=C(CN1CSCC1=O)NNC(=O)c1cc2c(s1)CCCCC2.
What is the InChIKey of N'-[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide?
The InChIKey is BJOOZNUWSCWTBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3S2/c19-13(7-18-9-22-8-14(18)20)16-17-15(21)12-6-10-4-2-1-3-5-11(10)23-12/h6H,1-5,7-9H2,(H,16,19)(H,17,21).
What are the key properties of N'-[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide?
N'-[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide has a molecular weight of 353.47 g/mol, XLogP of 1.31, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide is sourced from PubChem (CID 31363689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).