N-[3-(3-chloro-2-methylphenyl)thietan-3-yl]quinolin-7-amine

C19H17ClN2S — CID 177346190

IUPACN-[3-(3-chloro-2-methylphenyl)thietan-3-yl]quinolin-7-amine
SMILESCc1c(Cl)cccc1C1(Nc2ccc3cccnc3c2)CSC1
InChIInChI=1S/C19H17ClN2S/c1-13-16(5-2-6-17(13)20)19(11-23-12-19)22-15-8-7-14-4-3-9-21-18(14)10-15/h2-10,22H,11-12H2,1H3
InChIKeyQHARTMYNUFPCFI-UHFFFAOYSA-N
MW340.88 g/mol
LogP5.25
Rot. Bonds3

About N-[3-(3-chloro-2-methylphenyl)thietan-3-yl]quinolin-7-amine

N-[3-(3-chloro-2-methylphenyl)thietan-3-yl]quinolin-7-amine (PubChem CID 177346190) has the molecular formula C19H17ClN2S and a molecular weight of 340.88 g/mol. Its IUPAC name is N-[3-(3-chloro-2-methylphenyl)thietan-3-yl]quinolin-7-amine.

Molecular Properties

Compound NameN-[3-(3-chloro-2-methylphenyl)thietan-3-yl]quinolin-7-amine
PubChem CID177346190
Molecular FormulaC19H17ClN2S
Molecular Weight340.88 g/mol
Exact Mass340.08
IUPAC NameN-[3-(3-chloro-2-methylphenyl)thietan-3-yl]quinolin-7-amine
SMILESCc1c(Cl)cccc1C1(Nc2ccc3cccnc3c2)CSC1
InChIInChI=1S/C19H17ClN2S/c1-13-16(5-2-6-17(13)20)19(11-23-12-19)22-15-8-7-14-4-3-9-21-18(14)10-15/h2-10,22H,11-12H2,1H3
InChIKeyQHARTMYNUFPCFI-UHFFFAOYSA-N
XLogP5.25
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.88
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3-chloro-2-methylphenyl)thietan-3-yl]quinolin-7-amine?
The IUPAC name of N-[3-(3-chloro-2-methylphenyl)thietan-3-yl]quinolin-7-amine (CID 177346190) is N-[3-(3-chloro-2-methylphenyl)thietan-3-yl]quinolin-7-amine.
What is the SMILES notation for N-[3-(3-chloro-2-methylphenyl)thietan-3-yl]quinolin-7-amine?
The canonical SMILES for N-[3-(3-chloro-2-methylphenyl)thietan-3-yl]quinolin-7-amine is Cc1c(Cl)cccc1C1(Nc2ccc3cccnc3c2)CSC1.
What is the InChIKey of N-[3-(3-chloro-2-methylphenyl)thietan-3-yl]quinolin-7-amine?
The InChIKey is QHARTMYNUFPCFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2S/c1-13-16(5-2-6-17(13)20)19(11-23-12-19)22-15-8-7-14-4-3-9-21-18(14)10-15/h2-10,22H,11-12H2,1H3.
What are the key properties of N-[3-(3-chloro-2-methylphenyl)thietan-3-yl]quinolin-7-amine?
N-[3-(3-chloro-2-methylphenyl)thietan-3-yl]quinolin-7-amine has a molecular weight of 340.88 g/mol, XLogP of 5.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-chloro-2-methylphenyl)thietan-3-yl]quinolin-7-amine is sourced from PubChem (CID 177346190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).