3-(phenoxymethyl)-N'-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)furan-2-carbohydrazide

C22H22N2O4S — CID 43039911

IUPAC3-(phenoxymethyl)-N'-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)furan-2-carbohydrazide
SMILESO=C(NNC(=O)c1occc1COc1ccccc1)c1cc2c(s1)CCCCC2
InChIInChI=1S/C22H22N2O4S/c25-21(19-13-15-7-3-1-6-10-18(15)29-19)23-24-22(26)20-16(11-12-27-20)14-28-17-8-4-2-5-9-17/h2,4-5,8-9,11-13H,1,3,6-7,10,14H2,(H,23,25)(H,24,26)
InChIKeyOYVJIDIHRXDNOG-UHFFFAOYSA-N
MW410.50 g/mol
LogP4.26
Rot. Bonds5

About 3-(phenoxymethyl)-N'-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)furan-2-carbohydrazide

3-(phenoxymethyl)-N'-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)furan-2-carbohydrazide (PubChem CID 43039911) has the molecular formula C22H22N2O4S and a molecular weight of 410.50 g/mol. Its IUPAC name is 3-(phenoxymethyl)-N'-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)furan-2-carbohydrazide.

Molecular Properties

Compound Name3-(phenoxymethyl)-N'-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)furan-2-carbohydrazide
PubChem CID43039911
Molecular FormulaC22H22N2O4S
Molecular Weight410.50 g/mol
Exact Mass410.13
IUPAC Name3-(phenoxymethyl)-N'-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)furan-2-carbohydrazide
SMILESO=C(NNC(=O)c1occc1COc1ccccc1)c1cc2c(s1)CCCCC2
InChIInChI=1S/C22H22N2O4S/c25-21(19-13-15-7-3-1-6-10-18(15)29-19)23-24-22(26)20-16(11-12-27-20)14-28-17-8-4-2-5-9-17/h2,4-5,8-9,11-13H,1,3,6-7,10,14H2,(H,23,25)(H,24,26)
InChIKeyOYVJIDIHRXDNOG-UHFFFAOYSA-N
XLogP4.26
TPSA80.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 54.26
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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Frequently Asked Questions

What is the IUPAC name of 3-(phenoxymethyl)-N'-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)furan-2-carbohydrazide?
The IUPAC name of 3-(phenoxymethyl)-N'-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)furan-2-carbohydrazide (CID 43039911) is 3-(phenoxymethyl)-N'-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)furan-2-carbohydrazide.
What is the SMILES notation for 3-(phenoxymethyl)-N'-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)furan-2-carbohydrazide?
The canonical SMILES for 3-(phenoxymethyl)-N'-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)furan-2-carbohydrazide is O=C(NNC(=O)c1occc1COc1ccccc1)c1cc2c(s1)CCCCC2.
What is the InChIKey of 3-(phenoxymethyl)-N'-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)furan-2-carbohydrazide?
The InChIKey is OYVJIDIHRXDNOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4S/c25-21(19-13-15-7-3-1-6-10-18(15)29-19)23-24-22(26)20-16(11-12-27-20)14-28-17-8-4-2-5-9-17/h2,4-5,8-9,11-13H,1,3,6-7,10,14H2,(H,23,25)(H,24,26).
What are the key properties of 3-(phenoxymethyl)-N'-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)furan-2-carbohydrazide?
3-(phenoxymethyl)-N'-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)furan-2-carbohydrazide has a molecular weight of 410.50 g/mol, XLogP of 4.26, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(phenoxymethyl)-N'-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)furan-2-carbohydrazide is sourced from PubChem (CID 43039911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).