N-tert-butyl-4-chloro-3-thiophen-2-ylquinolin-2-amine

C17H17ClN2S — CID 72701454

IUPACN-tert-butyl-4-chloro-3-thiophen-2-ylquinolin-2-amine
SMILESCC(C)(C)Nc1nc2ccccc2c(Cl)c1-c1cccs1
InChIInChI=1S/C17H17ClN2S/c1-17(2,3)20-16-14(13-9-6-10-21-13)15(18)11-7-4-5-8-12(11)19-16/h4-10H,1-3H3,(H,19,20)
InChIKeyVPOVLBFFVZXWMN-UHFFFAOYSA-N
MW316.86 g/mol
LogP5.83
Rot. Bonds2

About N-tert-butyl-4-chloro-3-thiophen-2-ylquinolin-2-amine

N-tert-butyl-4-chloro-3-thiophen-2-ylquinolin-2-amine (PubChem CID 72701454) has the molecular formula C17H17ClN2S and a molecular weight of 316.86 g/mol. Its IUPAC name is N-tert-butyl-4-chloro-3-thiophen-2-ylquinolin-2-amine.

Molecular Properties

Compound NameN-tert-butyl-4-chloro-3-thiophen-2-ylquinolin-2-amine
PubChem CID72701454
Molecular FormulaC17H17ClN2S
Molecular Weight316.86 g/mol
Exact Mass316.08
IUPAC NameN-tert-butyl-4-chloro-3-thiophen-2-ylquinolin-2-amine
SMILESCC(C)(C)Nc1nc2ccccc2c(Cl)c1-c1cccs1
InChIInChI=1S/C17H17ClN2S/c1-17(2,3)20-16-14(13-9-6-10-21-13)15(18)11-7-4-5-8-12(11)19-16/h4-10H,1-3H3,(H,19,20)
InChIKeyVPOVLBFFVZXWMN-UHFFFAOYSA-N
XLogP5.83
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.86
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-chloro-3-thiophen-2-ylquinolin-2-amine?
The IUPAC name of N-tert-butyl-4-chloro-3-thiophen-2-ylquinolin-2-amine (CID 72701454) is N-tert-butyl-4-chloro-3-thiophen-2-ylquinolin-2-amine.
What is the SMILES notation for N-tert-butyl-4-chloro-3-thiophen-2-ylquinolin-2-amine?
The canonical SMILES for N-tert-butyl-4-chloro-3-thiophen-2-ylquinolin-2-amine is CC(C)(C)Nc1nc2ccccc2c(Cl)c1-c1cccs1.
What is the InChIKey of N-tert-butyl-4-chloro-3-thiophen-2-ylquinolin-2-amine?
The InChIKey is VPOVLBFFVZXWMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2S/c1-17(2,3)20-16-14(13-9-6-10-21-13)15(18)11-7-4-5-8-12(11)19-16/h4-10H,1-3H3,(H,19,20).
What are the key properties of N-tert-butyl-4-chloro-3-thiophen-2-ylquinolin-2-amine?
N-tert-butyl-4-chloro-3-thiophen-2-ylquinolin-2-amine has a molecular weight of 316.86 g/mol, XLogP of 5.83, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-chloro-3-thiophen-2-ylquinolin-2-amine is sourced from PubChem (CID 72701454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).