7,7-dimethyl-2,5-dioxo-N'-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)-6,8-dihydro-1H-quinoline-3-carbohydrazide

C22H25N3O4S — CID 56562121

IUPAC7,7-dimethyl-2,5-dioxo-N'-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)-6,8-dihydro-1H-quinoline-3-carbohydrazide
SMILESCC1(C)CC(=O)c2cc(C(=O)NNC(=O)c3cc4c(s3)CCCCC4)c(=O)[nH]c2C1
InChIInChI=1S/C22H25N3O4S/c1-22(2)10-15-13(16(26)11-22)9-14(19(27)23-15)20(28)24-25-21(29)18-8-12-6-4-3-5-7-17(12)30-18/h8-9H,3-7,10-11H2,1-2H3,(H,23,27)(H,24,28)(H,25,29)
InChIKeyBJWGLBMULACMJX-UHFFFAOYSA-N
MW427.53 g/mol
LogP2.94
Rot. Bonds2

About 7,7-dimethyl-2,5-dioxo-N'-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)-6,8-dihydro-1H-quinoline-3-carbohydrazide

7,7-dimethyl-2,5-dioxo-N'-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)-6,8-dihydro-1H-quinoline-3-carbohydrazide (PubChem CID 56562121) has the molecular formula C22H25N3O4S and a molecular weight of 427.53 g/mol. Its IUPAC name is 7,7-dimethyl-2,5-dioxo-N'-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)-6,8-dihydro-1H-quinoline-3-carbohydrazide.

Molecular Properties

Compound Name7,7-dimethyl-2,5-dioxo-N'-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)-6,8-dihydro-1H-quinoline-3-carbohydrazide
PubChem CID56562121
Molecular FormulaC22H25N3O4S
Molecular Weight427.53 g/mol
Exact Mass427.16
IUPAC Name7,7-dimethyl-2,5-dioxo-N'-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)-6,8-dihydro-1H-quinoline-3-carbohydrazide
SMILESCC1(C)CC(=O)c2cc(C(=O)NNC(=O)c3cc4c(s3)CCCCC4)c(=O)[nH]c2C1
InChIInChI=1S/C22H25N3O4S/c1-22(2)10-15-13(16(26)11-22)9-14(19(27)23-15)20(28)24-25-21(29)18-8-12-6-4-3-5-7-17(12)30-18/h8-9H,3-7,10-11H2,1-2H3,(H,23,27)(H,24,28)(H,25,29)
InChIKeyBJWGLBMULACMJX-UHFFFAOYSA-N
XLogP2.94
TPSA108.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 7,7-dimethyl-2,5-dioxo-N'-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)-6,8-dihydro-1H-quinoline-3-carbohydrazide with MolForge

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Related Compounds

7,7-dimethyl-3-(piperidine-1-carbonyl)-6,8-dihydro-1H-quinoline-2,5-dione
CID 17020151
N'-acetyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 43004091
N'-(5-methylthiophene-2-carbonyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide
CID 31845773
N-(4-iodophenyl)-7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carboxamide
CID 56559812
N-(3-methoxypropyl)-7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carboxamide
CID 66495461
N'-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)-2-methylfuran-3-carbohydrazide
CID 17470852
2,5-dimethyl-N'-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)furan-3-carbohydrazide
CID 7808974
N-(3,4-difluorophenyl)-7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carboxamide
CID 66495488
N-[(3-fluorophenyl)methyl]-7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carboxamide
CID 51053291
(2R)-2-[(7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carbonyl)amino]-2-phenylacetic acid
CID 119367652
6-[(7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carbonyl)amino]hexanoic acid
CID 119219815
3-[4-[(7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carbonyl)amino]phenyl]propanoic acid
CID 119252215

Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-2,5-dioxo-N'-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)-6,8-dihydro-1H-quinoline-3-carbohydrazide?
The IUPAC name of 7,7-dimethyl-2,5-dioxo-N'-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)-6,8-dihydro-1H-quinoline-3-carbohydrazide (CID 56562121) is 7,7-dimethyl-2,5-dioxo-N'-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)-6,8-dihydro-1H-quinoline-3-carbohydrazide.
What is the SMILES notation for 7,7-dimethyl-2,5-dioxo-N'-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)-6,8-dihydro-1H-quinoline-3-carbohydrazide?
The canonical SMILES for 7,7-dimethyl-2,5-dioxo-N'-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)-6,8-dihydro-1H-quinoline-3-carbohydrazide is CC1(C)CC(=O)c2cc(C(=O)NNC(=O)c3cc4c(s3)CCCCC4)c(=O)[nH]c2C1.
What is the InChIKey of 7,7-dimethyl-2,5-dioxo-N'-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)-6,8-dihydro-1H-quinoline-3-carbohydrazide?
The InChIKey is BJWGLBMULACMJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4S/c1-22(2)10-15-13(16(26)11-22)9-14(19(27)23-15)20(28)24-25-21(29)18-8-12-6-4-3-5-7-17(12)30-18/h8-9H,3-7,10-11H2,1-2H3,(H,23,27)(H,24,28)(H,25,29).
What are the key properties of 7,7-dimethyl-2,5-dioxo-N'-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)-6,8-dihydro-1H-quinoline-3-carbohydrazide?
7,7-dimethyl-2,5-dioxo-N'-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)-6,8-dihydro-1H-quinoline-3-carbohydrazide has a molecular weight of 427.53 g/mol, XLogP of 2.94, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-2,5-dioxo-N'-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)-6,8-dihydro-1H-quinoline-3-carbohydrazide is sourced from PubChem (CID 56562121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).