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

C18H22N2O3S — CID 35822300

IUPAC2,4,5-trimethyl-N'-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)furan-3-carbohydrazide
SMILESCc1oc(C)c(C(=O)NNC(=O)c2cc3c(s2)CCCCC3)c1C
InChIInChI=1S/C18H22N2O3S/c1-10-11(2)23-12(3)16(10)18(22)20-19-17(21)15-9-13-7-5-4-6-8-14(13)24-15/h9H,4-8H2,1-3H3,(H,19,21)(H,20,22)
InChIKeyJEADYXMDMFFNAS-UHFFFAOYSA-N
MW346.45 g/mol
LogP3.61
Rot. Bonds2

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

2,4,5-trimethyl-N'-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)furan-3-carbohydrazide (PubChem CID 35822300) has the molecular formula C18H22N2O3S and a molecular weight of 346.45 g/mol. Its IUPAC name is 2,4,5-trimethyl-N'-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)furan-3-carbohydrazide.

Molecular Properties

Compound Name2,4,5-trimethyl-N'-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)furan-3-carbohydrazide
PubChem CID35822300
Molecular FormulaC18H22N2O3S
Molecular Weight346.45 g/mol
Exact Mass346.14
IUPAC Name2,4,5-trimethyl-N'-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)furan-3-carbohydrazide
SMILESCc1oc(C)c(C(=O)NNC(=O)c2cc3c(s2)CCCCC3)c1C
InChIInChI=1S/C18H22N2O3S/c1-10-11(2)23-12(3)16(10)18(22)20-19-17(21)15-9-13-7-5-4-6-8-14(13)24-15/h9H,4-8H2,1-3H3,(H,19,21)(H,20,22)
InChIKeyJEADYXMDMFFNAS-UHFFFAOYSA-N
XLogP3.61
TPSA71.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,5-dimethyl-N'-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)furan-3-carbohydrazide
CID 7808974
N'-acetyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 43004091
N'-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyl)-5-methylfuran-2-carbohydrazide
CID 27684174
N'-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)-2-methylfuran-3-carbohydrazide
CID 17470852
N'-(5-methylthiophene-2-carbonyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide
CID 31845773
tert-butyl N-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)carbamate
CID 71944256
N'-(5-acetylthiophene-2-carbonyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 9089399
N'-benzoyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 26422783
N-methylsulfanyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 134490422
N'-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)oxolane-2-carbohydrazide
CID 24644257
N'-pentanoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide
CID 31845764
N'-(3,5-dimethoxybenzoyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 24643157

Frequently Asked Questions

What is the IUPAC name of 2,4,5-trimethyl-N'-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)furan-3-carbohydrazide?
The IUPAC name of 2,4,5-trimethyl-N'-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)furan-3-carbohydrazide (CID 35822300) is 2,4,5-trimethyl-N'-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)furan-3-carbohydrazide.
What is the SMILES notation for 2,4,5-trimethyl-N'-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)furan-3-carbohydrazide?
The canonical SMILES for 2,4,5-trimethyl-N'-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)furan-3-carbohydrazide is Cc1oc(C)c(C(=O)NNC(=O)c2cc3c(s2)CCCCC3)c1C.
What is the InChIKey of 2,4,5-trimethyl-N'-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)furan-3-carbohydrazide?
The InChIKey is JEADYXMDMFFNAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3S/c1-10-11(2)23-12(3)16(10)18(22)20-19-17(21)15-9-13-7-5-4-6-8-14(13)24-15/h9H,4-8H2,1-3H3,(H,19,21)(H,20,22).
What are the key properties of 2,4,5-trimethyl-N'-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)furan-3-carbohydrazide?
2,4,5-trimethyl-N'-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)furan-3-carbohydrazide has a molecular weight of 346.45 g/mol, XLogP of 3.61, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-trimethyl-N'-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)furan-3-carbohydrazide is sourced from PubChem (CID 35822300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).