N-[(1,1-dioxothiolan-3-yl)methyl]-3-methylquinolin-2-amine

C15H18N2O2S — CID 45214315

IUPACN-[(1,1-dioxothiolan-3-yl)methyl]-3-methylquinolin-2-amine
SMILESCc1cc2ccccc2nc1NCC1CCS(=O)(=O)C1
InChIInChI=1S/C15H18N2O2S/c1-11-8-13-4-2-3-5-14(13)17-15(11)16-9-12-6-7-20(18,19)10-12/h2-5,8,12H,6-7,9-10H2,1H3,(H,16,17)
InChIKeyRCLVSCCJPKISMA-UHFFFAOYSA-N
MW290.39 g/mol
LogP2.39
Rot. Bonds3

About N-[(1,1-dioxothiolan-3-yl)methyl]-3-methylquinolin-2-amine

N-[(1,1-dioxothiolan-3-yl)methyl]-3-methylquinolin-2-amine (PubChem CID 45214315) has the molecular formula C15H18N2O2S and a molecular weight of 290.39 g/mol. Its IUPAC name is N-[(1,1-dioxothiolan-3-yl)methyl]-3-methylquinolin-2-amine.

Molecular Properties

Compound NameN-[(1,1-dioxothiolan-3-yl)methyl]-3-methylquinolin-2-amine
PubChem CID45214315
Molecular FormulaC15H18N2O2S
Molecular Weight290.39 g/mol
Exact Mass290.11
IUPAC NameN-[(1,1-dioxothiolan-3-yl)methyl]-3-methylquinolin-2-amine
SMILESCc1cc2ccccc2nc1NCC1CCS(=O)(=O)C1
InChIInChI=1S/C15H18N2O2S/c1-11-8-13-4-2-3-5-14(13)17-15(11)16-9-12-6-7-20(18,19)10-12/h2-5,8,12H,6-7,9-10H2,1H3,(H,16,17)
InChIKeyRCLVSCCJPKISMA-UHFFFAOYSA-N
XLogP2.39
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1,1-dioxothiolan-3-yl)methyl]-3-methylquinolin-2-amine?
The IUPAC name of N-[(1,1-dioxothiolan-3-yl)methyl]-3-methylquinolin-2-amine (CID 45214315) is N-[(1,1-dioxothiolan-3-yl)methyl]-3-methylquinolin-2-amine.
What is the SMILES notation for N-[(1,1-dioxothiolan-3-yl)methyl]-3-methylquinolin-2-amine?
The canonical SMILES for N-[(1,1-dioxothiolan-3-yl)methyl]-3-methylquinolin-2-amine is Cc1cc2ccccc2nc1NCC1CCS(=O)(=O)C1.
What is the InChIKey of N-[(1,1-dioxothiolan-3-yl)methyl]-3-methylquinolin-2-amine?
The InChIKey is RCLVSCCJPKISMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2S/c1-11-8-13-4-2-3-5-14(13)17-15(11)16-9-12-6-7-20(18,19)10-12/h2-5,8,12H,6-7,9-10H2,1H3,(H,16,17).
What are the key properties of N-[(1,1-dioxothiolan-3-yl)methyl]-3-methylquinolin-2-amine?
N-[(1,1-dioxothiolan-3-yl)methyl]-3-methylquinolin-2-amine has a molecular weight of 290.39 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,1-dioxothiolan-3-yl)methyl]-3-methylquinolin-2-amine is sourced from PubChem (CID 45214315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).