N'-[(E)-3-(5-nitrofuran-2-yl)prop-2-enoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide

C17H17N3O5S — CID 9092558

IUPACN'-[(E)-3-(5-nitrofuran-2-yl)prop-2-enoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])o1)NNC(=O)c1cc2c(s1)CCCCC2
InChIInChI=1S/C17H17N3O5S/c21-15(8-6-12-7-9-16(25-12)20(23)24)18-19-17(22)14-10-11-4-2-1-3-5-13(11)26-14/h6-10H,1-5H2,(H,18,21)(H,19,22)/b8-6+
InChIKeyGXJRODXMRYJDAH-SOFGYWHQSA-N
MW375.41 g/mol
LogP2.99
Rot. Bonds4

About N'-[(E)-3-(5-nitrofuran-2-yl)prop-2-enoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide

N'-[(E)-3-(5-nitrofuran-2-yl)prop-2-enoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide (PubChem CID 9092558) has the molecular formula C17H17N3O5S and a molecular weight of 375.41 g/mol. Its IUPAC name is N'-[(E)-3-(5-nitrofuran-2-yl)prop-2-enoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide.

Molecular Properties

Compound NameN'-[(E)-3-(5-nitrofuran-2-yl)prop-2-enoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide
PubChem CID9092558
Molecular FormulaC17H17N3O5S
Molecular Weight375.41 g/mol
Exact Mass375.09
IUPAC NameN'-[(E)-3-(5-nitrofuran-2-yl)prop-2-enoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])o1)NNC(=O)c1cc2c(s1)CCCCC2
InChIInChI=1S/C17H17N3O5S/c21-15(8-6-12-7-9-16(25-12)20(23)24)18-19-17(22)14-10-11-4-2-1-3-5-13(11)26-14/h6-10H,1-5H2,(H,18,21)(H,19,22)/b8-6+
InChIKeyGXJRODXMRYJDAH-SOFGYWHQSA-N
XLogP2.99
TPSA114.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.41
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-N'-[(E)-3-(5-nitrofuran-2-yl)prop-2-enoyl]benzohydrazide
CID 5411990
4-ethyl-N'-[(E)-3-(5-nitrofuran-2-yl)prop-2-enoyl]benzohydrazide
CID 9088099
N'-[2-(4-nitrophenyl)acetyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 9441691
3-hydroxy-N'-[3-(5-nitrofuran-2-yl)prop-2-enoyl]naphthalene-2-carbohydrazide
CID 71086806
N'-[(1R,2S)-2-nitrocyclopropanecarbonyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide
CID 51959310
N'-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 2539402
N'-acetyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 43004091
N'-benzoyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 26422783
2,5-dimethyl-N'-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)furan-3-carbohydrazide
CID 7808974
N'-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)-2-methylfuran-3-carbohydrazide
CID 17470852
2,4,5-trimethyl-N'-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)furan-3-carbohydrazide
CID 35822300
(E)-N-[(1R,2S)-2-methylcyclohexyl]-3-(5-nitrofuran-2-yl)prop-2-enamide
CID 9084372

Frequently Asked Questions

What is the IUPAC name of N'-[(E)-3-(5-nitrofuran-2-yl)prop-2-enoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide?
The IUPAC name of N'-[(E)-3-(5-nitrofuran-2-yl)prop-2-enoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide (CID 9092558) is N'-[(E)-3-(5-nitrofuran-2-yl)prop-2-enoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide.
What is the SMILES notation for N'-[(E)-3-(5-nitrofuran-2-yl)prop-2-enoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide?
The canonical SMILES for N'-[(E)-3-(5-nitrofuran-2-yl)prop-2-enoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide is O=C(/C=C/c1ccc([N+](=O)[O-])o1)NNC(=O)c1cc2c(s1)CCCCC2.
What is the InChIKey of N'-[(E)-3-(5-nitrofuran-2-yl)prop-2-enoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide?
The InChIKey is GXJRODXMRYJDAH-SOFGYWHQSA-N. The full InChI is InChI=1S/C17H17N3O5S/c21-15(8-6-12-7-9-16(25-12)20(23)24)18-19-17(22)14-10-11-4-2-1-3-5-13(11)26-14/h6-10H,1-5H2,(H,18,21)(H,19,22)/b8-6+.
What are the key properties of N'-[(E)-3-(5-nitrofuran-2-yl)prop-2-enoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide?
N'-[(E)-3-(5-nitrofuran-2-yl)prop-2-enoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide has a molecular weight of 375.41 g/mol, XLogP of 2.99, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-3-(5-nitrofuran-2-yl)prop-2-enoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide is sourced from PubChem (CID 9092558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).