N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-7-methylsulfanylquinolin-2-amine

C16H20N2O2S2 — CID 95142439

IUPACN-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-7-methylsulfanylquinolin-2-amine
SMILESCSc1ccc2c(C)cc(NC[C@@H]3CCS(=O)(=O)C3)nc2c1
InChIInChI=1S/C16H20N2O2S2/c1-11-7-16(17-9-12-5-6-22(19,20)10-12)18-15-8-13(21-2)3-4-14(11)15/h3-4,7-8,12H,5-6,9-10H2,1-2H3,(H,17,18)/t12-/m0/s1
InChIKeyNEFISRCYDACECC-LBPRGKRZSA-N
MW336.48 g/mol
LogP3.11
Rot. Bonds4

About N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-7-methylsulfanylquinolin-2-amine

N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-7-methylsulfanylquinolin-2-amine (PubChem CID 95142439) has the molecular formula C16H20N2O2S2 and a molecular weight of 336.48 g/mol. Its IUPAC name is N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-7-methylsulfanylquinolin-2-amine.

Molecular Properties

Compound NameN-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-7-methylsulfanylquinolin-2-amine
PubChem CID95142439
Molecular FormulaC16H20N2O2S2
Molecular Weight336.48 g/mol
Exact Mass336.10
IUPAC NameN-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-7-methylsulfanylquinolin-2-amine
SMILESCSc1ccc2c(C)cc(NC[C@@H]3CCS(=O)(=O)C3)nc2c1
InChIInChI=1S/C16H20N2O2S2/c1-11-7-16(17-9-12-5-6-22(19,20)10-12)18-15-8-13(21-2)3-4-14(11)15/h3-4,7-8,12H,5-6,9-10H2,1-2H3,(H,17,18)/t12-/m0/s1
InChIKeyNEFISRCYDACECC-LBPRGKRZSA-N
XLogP3.11
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-7-methylsulfanylquinolin-2-amine with MolForge

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Related Compounds

4-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-7-methylsulfanylquinolin-2-amine
CID 135088222
N-[(1,1-dioxothiolan-3-yl)methyl]-2-hydrazinyl-6-methylpyrimidin-4-amine
CID 80908878
N-[(1,1-dioxothiolan-3-yl)methyl]-2,6-dimethylpyridin-4-amine
CID 114272163
N-[(1,1-dioxothiolan-3-yl)methyl]-3-methylquinolin-2-amine
CID 45214315
N-[(1,1-dioxothiolan-3-yl)methyl]-5,6-dimethylpyrazin-2-amine
CID 114475447
2,6-ditert-butyl-N-[(1,1-dioxothiolan-3-yl)methyl]pyrimidin-4-amine
CID 133367935
4-[(1,1-dioxothiolan-3-yl)methylamino]-2-propan-2-yl-1H-pyrimidin-6-one
CID 136974464
4-N-[(1,1-dioxothiolan-3-yl)methyl]-6-hydrazinylpyrimidine-2,4-diamine
CID 80908722
2-cyclopropyl-N-[(1,1-dioxothiolan-3-yl)methyl]-6-hydrazinylpyrimidin-4-amine
CID 80964275
4-N-[(1,1-dioxothiolan-3-yl)methyl]-2-N-methyl-6-(trifluoromethyl)pyrimidine-2,4-diamine
CID 114564846
4-N-[(1,1-dioxothiolan-3-yl)methyl]-2-N-methylpyrimidine-2,4-diamine
CID 80822566
2-butylsulfanyl-4-N-[(1,1-dioxothiolan-3-yl)methyl]pyrimidine-4,6-diamine
CID 72905847

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-7-methylsulfanylquinolin-2-amine?
The IUPAC name of N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-7-methylsulfanylquinolin-2-amine (CID 95142439) is N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-7-methylsulfanylquinolin-2-amine.
What is the SMILES notation for N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-7-methylsulfanylquinolin-2-amine?
The canonical SMILES for N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-7-methylsulfanylquinolin-2-amine is CSc1ccc2c(C)cc(NC[C@@H]3CCS(=O)(=O)C3)nc2c1.
What is the InChIKey of N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-7-methylsulfanylquinolin-2-amine?
The InChIKey is NEFISRCYDACECC-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H20N2O2S2/c1-11-7-16(17-9-12-5-6-22(19,20)10-12)18-15-8-13(21-2)3-4-14(11)15/h3-4,7-8,12H,5-6,9-10H2,1-2H3,(H,17,18)/t12-/m0/s1.
What are the key properties of N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-7-methylsulfanylquinolin-2-amine?
N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-7-methylsulfanylquinolin-2-amine has a molecular weight of 336.48 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-7-methylsulfanylquinolin-2-amine is sourced from PubChem (CID 95142439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).