N'-[(3S)-1,1-dioxothiolane-3-carbonyl]-2-methylquinoline-4-carbohydrazide

C16H17N3O4S — CID 9082780

IUPACN'-[(3S)-1,1-dioxothiolane-3-carbonyl]-2-methylquinoline-4-carbohydrazide
SMILESCc1cc(C(=O)NNC(=O)[C@@H]2CCS(=O)(=O)C2)c2ccccc2n1
InChIInChI=1S/C16H17N3O4S/c1-10-8-13(12-4-2-3-5-14(12)17-10)16(21)19-18-15(20)11-6-7-24(22,23)9-11/h2-5,8,11H,6-7,9H2,1H3,(H,18,20)(H,19,21)/t11-/m1/s1
InChIKeyKFOZCMPPLYLUIN-LLVKDONJSA-N
MW347.40 g/mol
LogP0.74
Rot. Bonds2

About N'-[(3S)-1,1-dioxothiolane-3-carbonyl]-2-methylquinoline-4-carbohydrazide

N'-[(3S)-1,1-dioxothiolane-3-carbonyl]-2-methylquinoline-4-carbohydrazide (PubChem CID 9082780) has the molecular formula C16H17N3O4S and a molecular weight of 347.40 g/mol. Its IUPAC name is N'-[(3S)-1,1-dioxothiolane-3-carbonyl]-2-methylquinoline-4-carbohydrazide.

Molecular Properties

Compound NameN'-[(3S)-1,1-dioxothiolane-3-carbonyl]-2-methylquinoline-4-carbohydrazide
PubChem CID9082780
Molecular FormulaC16H17N3O4S
Molecular Weight347.40 g/mol
Exact Mass347.09
IUPAC NameN'-[(3S)-1,1-dioxothiolane-3-carbonyl]-2-methylquinoline-4-carbohydrazide
SMILESCc1cc(C(=O)NNC(=O)[C@@H]2CCS(=O)(=O)C2)c2ccccc2n1
InChIInChI=1S/C16H17N3O4S/c1-10-8-13(12-4-2-3-5-14(12)17-10)16(21)19-18-15(20)11-6-7-24(22,23)9-11/h2-5,8,11H,6-7,9H2,1H3,(H,18,20)(H,19,21)/t11-/m1/s1
InChIKeyKFOZCMPPLYLUIN-LLVKDONJSA-N
XLogP0.74
TPSA105.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 50.74
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'-[(3S)-1,1-dioxothiolane-3-carbonyl]-2-methyl-4-phenyl-1,3-thiazole-5-carbohydrazide
CID 9142196
(3S)-N'-(2-benzylbenzoyl)-1,1-dioxothiolane-3-carbohydrazide
CID 41282814
2-methyl-N-piperidin-1-ylquinoline-4-carboxamide
CID 9271376
N-[2-(cyclopropylamino)ethyl]-2-methylquinoline-4-carboxamide
CID 62664736
1-(2-methylquinoline-4-carbonyl)piperidine-4-carboxylic acid
CID 24698090
N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-2,6-dimethylquinoline-4-carboxamide
CID 94020756
N'-(1,1-dioxothiolane-3-carbonyl)thieno[3,2-b][1]benzothiole-2-carbohydrazide
CID 56809273
1-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-3-[(2-methylquinoline-4-carbonyl)amino]thiourea
CID 11946049
N-(2-aminocyclohexyl)-2-methylquinoline-4-carboxamide
CID 61038363
2-methyl-N-[(3S)-pyrrolidin-3-yl]quinoline-4-carboxamide
CID 79689593
(4-methylpiperazin-1-yl)-(2-methylquinolin-4-yl)methanone
CID 60634828
N-(2-benzamidoethyl)-2-methylquinoline-4-carboxamide
CID 38202874

Frequently Asked Questions

What is the IUPAC name of N'-[(3S)-1,1-dioxothiolane-3-carbonyl]-2-methylquinoline-4-carbohydrazide?
The IUPAC name of N'-[(3S)-1,1-dioxothiolane-3-carbonyl]-2-methylquinoline-4-carbohydrazide (CID 9082780) is N'-[(3S)-1,1-dioxothiolane-3-carbonyl]-2-methylquinoline-4-carbohydrazide.
What is the SMILES notation for N'-[(3S)-1,1-dioxothiolane-3-carbonyl]-2-methylquinoline-4-carbohydrazide?
The canonical SMILES for N'-[(3S)-1,1-dioxothiolane-3-carbonyl]-2-methylquinoline-4-carbohydrazide is Cc1cc(C(=O)NNC(=O)[C@@H]2CCS(=O)(=O)C2)c2ccccc2n1.
What is the InChIKey of N'-[(3S)-1,1-dioxothiolane-3-carbonyl]-2-methylquinoline-4-carbohydrazide?
The InChIKey is KFOZCMPPLYLUIN-LLVKDONJSA-N. The full InChI is InChI=1S/C16H17N3O4S/c1-10-8-13(12-4-2-3-5-14(12)17-10)16(21)19-18-15(20)11-6-7-24(22,23)9-11/h2-5,8,11H,6-7,9H2,1H3,(H,18,20)(H,19,21)/t11-/m1/s1.
What are the key properties of N'-[(3S)-1,1-dioxothiolane-3-carbonyl]-2-methylquinoline-4-carbohydrazide?
N'-[(3S)-1,1-dioxothiolane-3-carbonyl]-2-methylquinoline-4-carbohydrazide has a molecular weight of 347.40 g/mol, XLogP of 0.74, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3S)-1,1-dioxothiolane-3-carbonyl]-2-methylquinoline-4-carbohydrazide is sourced from PubChem (CID 9082780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).